DFT-Agent 评测基准 · 基线资源消耗报告

本报告记录了一次完整的「基线评测」运行结果。所谓基线,就是把当前最稳定的 AI 解题流程跑一遍, 看在标准硬件上完成全部题目要花多少钱、多少时间、多少算力,作为后续改进方案的对照参考。
测试设置:用 DeepSeek 公司的 deepseek-v4-pro 大模型搭配 我们自研的第一版 AI 解题流程(内部代号 v1-stable),跑了 142 道 DFT (密度泛函理论)计算题。其中结构优化类(T1)共 76 题、能带与态密度类(T2)共 66 题。 两道题同时跑(最多并行 2 个)。
硬件:2 张 NVIDIA H100 GPU(每张 80 GiB 显存)。
启动时间2026-05-10T06:44:18Z报告生成时间:2026 年 05 月 11 日 06:42。

§1 跑这一轮测试需要多少资源?

这一节回答三个最关心的问题:要花多少钱、占多少机器、跑多久。

1.1 资源消耗一览

完成的题目数
142
T1(结构优化)76 题,T2(能带与态密度)66 题,全部成功完成
API 调用总成本
$4.80
平均每题 $0.0338(约 23.1 分人民币)
全部题目耗时之和
82.9 小时
实际跑完用了约 41.5 小时(同时跑 2 题,所以挂钟时间减半)
AI 思考 / 等模型回复时间
26.1 小时
占总耗时的 32%;这部分按 token 计费,是 API 成本主体
DFT 实际计算时间
29.1 小时
占总耗时的 35%;累计调用 Quantum ESPRESSO 816 次
AI 处理的文字总量
153.3 百万 token
输入 150.6M,输出 2.67M(约相当于 250 本中等小说的字数)
提示词缓存命中率
97.1%
146.2M 命中(按折扣价,便宜 120 倍)/ 4.38M 未命中(标准价)
GPU 计算利用率
77.5%
取每题运行时 GPU 使用率的 95 分位再求平均;最高 99%,最低 0%
GPU 显存峰值占用
10.2 GiB
H100 单卡 80 GiB 显存,本批次最高仅用到 48.5 GiB(远未跑满)
GPU 功耗水平
184 瓦
H100 SXM 满载约 700 瓦,本批次最高仅 309 瓦
性能瓶颈分布:GPU 算力受限:115 题 | GPU 闲置(瓶颈在 AI 推理或调度):27 题

分析方法:把每道题运行期间的 GPU 算力使用率、显存带宽、显存容量、温度四个维度归一化后取最大值, 判定这道题被哪个维度限制。如果四个维度都不忙,就归类为「GPU 闲置」——这种情况下 GPU 大部分 时间在等 AI 思考或网络回包,换更便宜的 GPU(例如消费级 RTX 4090)也跑得动。

1.2 换其他大模型来跑要多少钱?

这次用 DeepSeek 跑了 142 道题,实际花了 $4.80。 如果换成其他大模型,按相同的输入输出文字量估算,预计花费如下表。所有数字都换算成美元便于比较。

表格三种成本列的含义:
不用缓存:假设所有输入文字都按标准价计费——这是最保守的上限,对应 「不优化任何缓存策略」的情况。
实际享缓存价:用模型厂商公开的缓存折扣价计算。我们目前在配置文件里只填了 DeepSeek 系列的缓存价,所以只有 DeepSeek 这两行有数字。其中 deepseek-v4-pro 这一格 就等于我们这次的真实账单。
理论享缓存价:模拟另一种情形——如果让 AI 解题流程主动开启 Anthropic (Claude 系列)的提示词缓存功能,按 Anthropic 官方公开的折扣倍数(缓存读取价 = 输入价 × 0.1,缓存写入价 = 输入价 × 1.25),同时假设缓存命中率与 DeepSeek 实测一致(约 97%), 算出来的成本。当前 v1 版 AI 流程没开这个功能,实际跑 Claude 时会按「不用缓存」列付费。

另一个隐含假设是:其他模型的"思考长度"(输出 token 数)与 DeepSeek 接近。一些更深度推理 的模型可能输出更长,实际成本会比表格略高。

大语言模型厂商定位输入价(美元/百万 token)输出价(美元/百万 token)不用缓存(美元)实际享缓存价(美元)理论享缓存价(美元)说明
claude-sonnet-4-6Anthropic(Claude)旗舰$3.000$15.000$491.78$100.30当前 v1 版 AI 流程未开启 Anthropic 缓存功能;按「不用缓存」付费。如开启则按「理论享缓存价」
claude-opus-4-7Anthropic(Claude)旗舰$5.000$25.000$819.63$167.17当前 v1 版 AI 流程未开启 Anthropic 缓存功能;按「不用缓存」付费。如开启则按「理论享缓存价」
claude-haiku-4-5Anthropic(Claude)通用$1.000$5.000$163.93$33.43当前 v1 版 AI 流程未开启 Anthropic 缓存功能;按「不用缓存」付费。如开启则按「理论享缓存价」
kimi-k2-turbo-previewMoonshot(月之暗面 Kimi)通用$1.171$8.492$199.04Kimi 也提供提示词缓存,但官方价格未在配置里记录
kimi-k2-0905-previewMoonshot(月之暗面 Kimi)旗舰$0.586$2.343$94.44Kimi 也提供提示词缓存,但官方价格未在配置里记录
kimi-k2.5Moonshot(月之暗面 Kimi)旗舰$0.952$3.953$153.86Kimi 也提供提示词缓存,但官方价格未在配置里记录
deepseek-v4-flashDeepSeek(深度求索)通用$0.146$0.293$22.83$1.85已配置缓存价;同一份对话用此模型重跑可享 120 倍折扣
deepseek-v4-proDeepSeek(深度求索)旗舰$0.439$0.878$68.49$4.80★ 本次实际使用的模型;「实际享缓存价」一栏就是真实账单

§2 各项性能指标的分布情况

这一节回答「典型的题大概什么样、最难/最贵/最慢的题在哪里」。每个指标都给出五个统计值 (题数、平均、中位数、95 分位、最小值/最大值)和一张直方图,方便看出分布形状。

名词解释:
中位数(p50):把所有题按这个指标排序后取中间那道的值,反映「典型」水平。 比平均值更不受极端值影响。
95 分位(p95):排序后位于 95% 位置的值,反映「较差但不极端」的情况。 常用于评估系统能否扛住绝大多数任务。
token:大语言模型处理文字的最小单位。一个英文单词约 1.3 个 token, 一个汉字约 1-2 个 token。

题目得分(满分 1.0)

由评测器自动比对 AI 提交的结果与标准答案给出,越接近 1.0 越好。
题数 142 | 平均 0.779 | 中位 1.000
95 分位 1.000 | 最小 0.000 | 最大 1.000
0 – 0.0833
4
0.0833 – 0.167
2
0.167 – 0.25
2
0.25 – 0.333
5
0.333 – 0.417
9
0.417 – 0.5
6
0.5 – 0.583
7
0.583 – 0.667
10
0.667 – 0.75
3
0.75 – 0.833
12
0.833 – 0.917
5
0.917 – 1
77

单题总耗时(秒)

AI 接到题目到提交答案之间的真实时间,包含思考、DFT 计算、文件读写等所有环节。
题数 142 | 平均 2102 秒 | 中位 1144 秒
95 分位 7033 秒 | 最小 257 秒 | 最大 14144 秒
257 – 1.41e+03
78
1.41e+03 – 2.57e+03
30
2.57e+03 – 3.73e+03
12
3.73e+03 – 4.89e+03
7
4.89e+03 – 6.04e+03
4
6.04e+03 – 7.2e+03
5
7.2e+03 – 8.36e+03
1
8.36e+03 – 9.51e+03
2
9.51e+03 – 1.07e+04
0
1.07e+04 – 1.18e+04
1
1.18e+04 – 1.3e+04
0
1.3e+04 – 1.41e+04
2

AI 思考 / 等模型回复(秒)

调用大语言模型 API 的累计等待时间。这部分按 token 计费,是 API 成本主体。
题数 142 | 平均 662 秒 | 中位 611 秒
95 分位 1365 秒 | 最小 186 秒 | 最大 2005 秒
186 – 337
38
337 – 489
24
489 – 641
15
641 – 792
17
792 – 944
17
944 – 1.1e+03
11
1.1e+03 – 1.25e+03
9
1.25e+03 – 1.4e+03
4
1.4e+03 – 1.55e+03
3
1.55e+03 – 1.7e+03
2
1.7e+03 – 1.85e+03
1
1.85e+03 – 2.01e+03
1

DFT 实际计算时间(秒)

Quantum ESPRESSO 在 GPU 上跑量子力学计算的累计时间,反映任务本身的物理复杂度。
题数 142 | 平均 739 秒 | 中位 191 秒
95 分位 3558 秒 | 最小 0 秒 | 最大 11416 秒
0 – 951
116
951 – 1.9e+03
15
1.9e+03 – 2.85e+03
3
2.85e+03 – 3.81e+03
3
3.81e+03 – 4.76e+03
2
4.76e+03 – 5.71e+03
0
5.71e+03 – 6.66e+03
0
6.66e+03 – 7.61e+03
0
7.61e+03 – 8.56e+03
0
8.56e+03 – 9.51e+03
2
9.51e+03 – 1.05e+04
0
1.05e+04 – 1.14e+04
1

DFT 调用次数

AI 在解题过程中启动 Quantum ESPRESSO 的次数。次数越多通常意味着 AI 更细致地分步骤验证。
题数 142 | 平均 6 次 | 中位 6 次
95 分位 10 次 | 最小 2 次 | 最大 18 次
2 – 3.33
50
3.33 – 4.67
13
4.67 – 6
6
6 – 7.33
35
7.33 – 8.67
13
8.67 – 10
8
10 – 11.3
13
11.3 – 12.7
1
12.7 – 14
2
14 – 15.3
0
15.3 – 16.7
0
16.7 – 18
1

命令行工具总耗时(秒)

AI 通过命令行执行的所有动作(含 DFT 计算 + 文件操作 + 数据查看等)累计耗时。
题数 142 | 平均 1445 秒 | 中位 508 秒
95 分位 5686 秒 | 最小 16 秒 | 最大 13385 秒
16.4 – 1.13e+03
94
1.13e+03 – 2.24e+03
21
2.24e+03 – 3.36e+03
7
3.36e+03 – 4.47e+03
7
4.47e+03 – 5.59e+03
5
5.59e+03 – 6.7e+03
2
6.7e+03 – 7.81e+03
2
7.81e+03 – 8.93e+03
1
8.93e+03 – 1e+04
0
1e+04 – 1.12e+04
1
1.12e+04 – 1.23e+04
1
1.23e+04 – 1.34e+04
1

对话轮数

AI 与系统来回交互的轮数。每轮 = 一次模型响应 + 一次工具调用。本次上限设为 100 轮。
题数 142 | 平均 34 轮 | 中位 31 轮
95 分位 68 轮 | 最小 12 轮 | 最大 82 轮
12 – 17.8
19
17.8 – 23.7
33
23.7 – 29.5
14
29.5 – 35.3
15
35.3 – 41.2
22
41.2 – 47
7
47 – 52.8
13
52.8 – 58.7
6
58.7 – 64.5
3
64.5 – 70.3
4
70.3 – 76.2
3
76.2 – 82
3

单题 API 成本(美元)

按 DeepSeek 实际计费规则计算的单题花费,已考虑提示词缓存折扣。
题数 142 | 平均 0.0338 | 中位 0.0296
95 分位 0.0635 | 最小 0.0084 | 最大 0.4210
0.00844 – 0.0428
112
0.0428 – 0.0772
27
0.0772 – 0.112
1
0.112 – 0.146
1
0.146 – 0.18
0
0.18 – 0.215
0
0.215 – 0.249
0
0.249 – 0.284
0
0.284 – 0.318
0
0.318 – 0.352
0
0.352 – 0.387
0
0.387 – 0.421
1

输入 token 数

AI 收到的全部输入文字量(系统提示 + 历史对话 + 工具回执)。
题数 142 | 平均 1060491 | 中位 771560
95 分位 2621767 | 最小 105239 | 最大 22713674
1.05e+05 – 1.99e+06
128
1.99e+06 – 3.87e+06
13
3.87e+06 – 5.76e+06
0
5.76e+06 – 7.64e+06
0
7.64e+06 – 9.53e+06
0
9.53e+06 – 1.14e+07
0
1.14e+07 – 1.33e+07
0
1.33e+07 – 1.52e+07
0
1.52e+07 – 1.71e+07
0
1.71e+07 – 1.89e+07
0
1.89e+07 – 2.08e+07
0
2.08e+07 – 2.27e+07
1

输出 token 数

AI 生成的全部回复文字量(含推理过程 + 工具调用参数)。
题数 142 | 平均 18783 | 中位 16681
95 分位 40425 | 最小 5349 | 最大 57075
5.35e+03 – 9.66e+03
39
9.66e+03 – 1.4e+04
26
1.4e+04 – 1.83e+04
13
1.83e+04 – 2.26e+04
17
2.26e+04 – 2.69e+04
18
2.69e+04 – 3.12e+04
9
3.12e+04 – 3.55e+04
9
3.55e+04 – 3.98e+04
3
3.98e+04 – 4.41e+04
4
4.41e+04 – 4.85e+04
2
4.85e+04 – 5.28e+04
1
5.28e+04 – 5.71e+04
1

GPU 计算利用率 95 分位(%)

题目运行期间,GPU 算力使用率排序后的 95 分位值。100% 表示 GPU 在算;0% 表示空闲。
题数 142 | 平均 77.5% | 中位 87.0%
95 分位 99.0% | 最小 0.0% | 最大 99.0%
0 – 8.25
7
8.25 – 16.5
0
16.5 – 24.8
0
24.8 – 33
0
33 – 41.2
1
41.2 – 49.5
7
49.5 – 57.8
9
57.8 – 66
17
66 – 74.2
17
74.2 – 82.5
9
82.5 – 90.8
12
90.8 – 99
63

GPU 显存峰值(MiB)

题目运行期间显存占用的 95 分位。1 GiB = 1024 MiB;H100 单卡 80 GiB ≈ 81920 MiB。
题数 142 | 平均 10434 MiB | 中位 5941 MiB
95 分位 37220 MiB | 最小 1385 MiB | 最大 49654 MiB
1.38e+03 – 5.41e+03
65
5.41e+03 – 9.43e+03
21
9.43e+03 – 1.35e+04
23
1.35e+04 – 1.75e+04
11
1.75e+04 – 2.15e+04
5
2.15e+04 – 2.55e+04
1
2.55e+04 – 2.95e+04
8
2.95e+04 – 3.36e+04
0
3.36e+04 – 3.76e+04
1
3.76e+04 – 4.16e+04
0
4.16e+04 – 4.56e+04
0
4.56e+04 – 4.97e+04
7

GPU 功耗 95 分位(瓦)

GPU 实测瞬时功耗的 95 分位。H100 SXM5 满载约 700 瓦。
题数 142 | 平均 183.7 瓦 | 中位 156.8 瓦
95 分位 288.6 瓦 | 最小 119.6 瓦 | 最大 309.4 瓦
120 – 135
19
135 – 151
49
151 – 167
11
167 – 183
2
183 – 199
13
199 – 214
8
214 – 230
6
230 – 246
5
246 – 262
8
262 – 278
8
278 – 294
9
294 – 309
4

GPU 温度峰值(℃)

题目期间 GPU 温度最高值。H100 工作温度上限约 90℃,超过会自动降频。
题数 142 | 平均 34℃ | 中位 32℃
95 分位 43℃ | 最小 29℃ | 最大 46℃
29 – 30.4
13
30.4 – 31.8
30
31.8 – 33.2
49
33.2 – 34.7
4
34.7 – 36.1
9
36.1 – 37.5
3
37.5 – 38.9
5
38.9 – 40.3
8
40.3 – 41.8
8
41.8 – 43.2
8
43.2 – 44.6
0
44.6 – 46
5

§3 全部 142 道题的明细数据

这是底表,列出每道题的全部指标。点击表头按列排序,输入框可按题目编号过滤。 适合定位异常题目(例如成本异常高、得分异常低、GPU 利用率异常)。

得分颜色:绿色表示满分(1.0); 橙色表示部分得分(0.5 - 1.0); 红色表示得分低于 0.5(需要重点排查的题)。
瓶颈颜色:红色表示 GPU 在算; 灰色表示 GPU 闲置(卡在 AI 思考或调度上)。

题目编号得分成本(美元)总耗时(秒)AI 思考(秒)DFT 计算(秒)DFT 调用次数对话轮数输入 token输出 token缓存命中 token缓存未中 tokenGPU 95% 利用率显存峰值(MiB)功耗峰值(瓦)GPU 温度峰值(℃)性能瓶颈
M1_T1_Ag_vc_relax1.00$0.020148741268320341,87811,451321,79220,08658.01,927144.131.0GPU 闲置
M1_T1_Al2O3_corundum_vc_relax1.00$0.020252144931324395,85912,500378,11217,74757.01,927143.731.0GPU 闲置
M1_T1_AlAs_vc_relax1.00$0.021656051318424375,58714,596358,65616,93153.01,927142.631.0GPU 闲置
M1_T1_AlN_vc_relax1.00$0.017543641316320267,04711,562252,54414,50359.01,927144.431.0GPU 闲置
M1_T1_AlP_vc_relax1.00$0.011625723316317203,6296,223191,36012,26935.01,733127.230.0GPU 闲置
M1_T1_AlSb_vc_relax1.00$0.014740231780318250,0868,580235,77614,31047.01,771135.230.0GPU 闲置
M1_T1_Al_vc_relax1.00$0.012531725850315183,7237,169171,13612,58747.01,787135.230.0GPU 闲置
M1_T1_Au_vc_relax1.00$0.016238133223423327,5538,943311,16816,38547.01,771135.230.0GPU 闲置
M1_T1_Be_vc_relax1.00$0.013229826132212150,0017,169135,42414,57745.01,769136.230.0GPU 闲置
M1_T1_C_diamond_vc_relax1.00$0.01472982805319274,1027,466257,79216,31045.01,741128.630.0GPU 闲置
M1_T1_CaO_vc_relax1.00$0.015033131412217265,8208,430250,62415,19643.01,835129.729.0GPU 闲置
M1_T1_Ca_vc_relax1.00$0.012932528534323273,5567,685261,76011,79654.01,835134.332.0GPU 闲置
M1_T1_CdS_vc_relax1.00$0.020852547743325404,27312,961386,04818,22596.05,073162.432.0GPU 算力
M1_T1_CdSe_vc_relax1.00$0.017544140032322312,85811,070297,72815,13098.05,097163.632.0GPU 算力
M1_T1_CdTe_vc_relax1.00$0.0181883388119528401,37410,500384,25617,11898.05,333185.532.0GPU 算力
M1_T1_Cd_vc_relax$0.1126111472361158231006,491,79565,7996,420,60871,18794.013,259196.136.0GPU 算力
M1_T1_CsCl_vc_relax1.00$0.013128324430323272,5976,550258,04814,54998.05,333180.032.0GPU 算力
M1_T1_Cu_vc_relax1.00$0.024435085409390531645,94814,917625,53620,41296.07,314189.433.0GPU 算力
M1_T1_GaAs_vc_relax1.00$0.016348338783422306,70110,736293,50413,19764.05,333195.133.0GPU 算力
M1_T1_GaN_vc_relax1.00$0.016239732465322321,1058,920304,51216,59367.05,013198.733.0GPU 算力
M1_T1_GaP_vc_relax1.00$0.019955642960420372,23112,348354,68817,54372.05,105194.332.0GPU 算力
M1_T1_GaSb_vc_relax1.00$0.018149642364427384,99911,736370,43214,56772.05,085190.732.0GPU 算力
M1_T1_Ga_vc_relax1.00$0.05076835108919009822,621,76728,6902,585,34436,42397.012,027193.136.0GPU 算力
M1_T1_Ge_vc_relax1.00$0.1257440265169213667,7917,137399,104268,68798.05,873182.332.0GPU 算力
M1_T1_InP_vc_relax1.00$0.0185544388147320319,22410,980301,56817,65698.06,967198.933.0GPU 算力
M1_T1_InSb_vc_relax1.00$0.02961598711466735766,56619,828744,96021,60687.09,220159.932.0GPU 算力
M1_T1_KBr_vc_relax1.00$0.0464383497810099581,728,13926,5141,689,60038,53998.013,269188.136.0GPU 算力
M1_T1_KCl_vc_relax1.00$0.0173598298292217294,8808,041273,79221,08887.09,568154.832.0GPU 算力
M1_T1_KF_vc_relax1.00$0.0202554292254219373,3948,029346,36827,02698.013,273146.832.0GPU 算力
M1_T1_LiAlO2_vc_relax1.00$0.0113792244521419176,9436,695165,88811,05590.013,293150.632.0GPU 算力
M1_T1_LiBr_vc_relax1.00$0.008928219681213113,8995,527105,4728,42798.09,061186.332.0GPU 算力
M1_T1_LiCl_vc_relax1.00$0.017254832597319250,4659,116231,42419,04199.011,911188.033.0GPU 算力
M1_T1_LiF_vc_relax1.00$0.012732625071217204,5096,997191,10413,40598.09,899250.036.0GPU 算力
M1_T1_Li_vc_relax1.00$0.0132858255585318230,1227,074216,06414,05867.09,881214.835.0GPU 算力
M1_T1_MgO_vc_relax1.00$0.02121046469296729531,60113,143513,79217,80962.09,881214.334.0GPU 算力
M1_T1_Mg_vc_relax1.00$0.012133423988216185,2916,647172,54412,74762.04,919233.134.0GPU 算力
M1_T1_NaBr_vc_relax1.00$0.015244929448321275,6377,995259,07216,56598.05,941162.232.0GPU 算力
M1_T1_NaCl_vc_relax1.00$0.0178504360139219317,03810,058299,13617,90298.05,941162.532.0GPU 算力
M1_T1_NaF_vc_relax1.00$0.014438633638318193,8319,210180,86412,96799.05,941162.532.0GPU 算力
M1_T1_Na_vc_relax1.00$0.02052652491351531517,30213,257501,37615,92665.017,872203.235.0GPU 算力
M1_T1_P_black_vc_relax1.00$0.018122833431904420319,9419,495300,28819,65364.017,872204.835.0GPU 算力
M1_T1_Pb_vc_relax1.00$0.01062322242694418177,9596,710168,5769,38364.017,872203.835.0GPU 算力
M1_T1_Pd_vc_relax1.00$0.0084544186348213105,2395,34997,5367,70383.011,794183.932.0GPU 算力
M1_T1_Pt_vc_relax1.00$0.010930520397213154,0625,925142,20811,85490.09,919187.432.0GPU 算力
M1_T1_RbCl_vc_relax1.00$0.015935332720319266,0809,517251,00815,07260.01,977141.232.0GPU 算力
M1_T1_Rb_vc_relax1.00$0.016913414241060320256,36912,314244,60811,76198.05,112141.232.0GPU 算力
M1_T1_SiO2_alpha_quartz_vc_relax1.00$0.01381027223798315204,9846,385187,90417,08098.05,260140.632.0GPU 算力
M1_T1_Si_vc_relax1.00$0.0194760342186321392,2059,745370,56021,64598.05,298139.632.0GPU 算力
M1_T1_Sn_alpha_vc_relax1.00$0.0217666437216324465,78712,396444,80020,98798.05,298139.832.0GPU 算力
M1_T1_SrO_vc_relax1.00$0.014436427836316249,6107,727234,24015,37098.04,181145.332.0GPU 算力
M1_T1_Sr_vc_relax1.00$0.0106406235161321189,9376,462180,2249,71398.04,181145.232.0GPU 算力
M1_T1_ZnO_vc_relax1.00$0.0314761611132731794,65217,365764,28830,36499.03,719138.332.0GPU 算力
M1_T1_ZnS_vc_relax1.00$0.0160602307279319272,0488,696255,23216,81699.03,719136.031.0GPU 算力
M1_T1_ZnSe_vc_relax1.00$0.013131928232212167,3738,064155,00812,36599.03,599134.730.0GPU 算力
M1_T1_ZnTe_vc_relax1.00$0.014568431665320220,6488,897207,10413,54499.03,599136.432.0GPU 算力
M1_T2_Al2O3_corundum_bands_dos0.75$0.037682988622879611,682,49523,7781,658,24024,25553.01,719133.432.0GPU 闲置
M1_T2_AlAs_bands_dos0.80$0.02711443708161545854,32919,849839,29615,03355.01,719139.532.0GPU 闲置
M1_T2_AlN_bands_dos$0.09753240211473161005,511,26659,3185,453,44057,82654.01,711134.830.0GPU 闲置
M1_T2_AlP_bands_dos0.45$0.033790880380732720,90623,318696,57624,33056.01,719140.230.0GPU 闲置
M1_T2_AlSb_bands_dos0.88$0.0366183890626840961,03426,442938,36822,66649.01,641127.930.0GPU 闲置
M1_T2_Al_bands_dos0.65$0.0408100681411010351,059,17323,1671,021,05638,11750.01,641128.030.0GPU 闲置
M1_T2_BN_hex_bands_dos0.17$0.036720828674610491,168,49624,3101,143,16825,3280.01,385121.431.0GPU 闲置
M1_T2_C_diamond_bands_dos0.86$0.0490528910541212722,449,51428,9882,416,00033,5140.01,451121.332.0GPU 闲置
M1_T2_CaO_bands_dos0.71$0.05095178119019113652,270,61432,3222,237,95232,6620.01,385119.632.0GPU 闲置
M1_T2_Ca_bands_dos0.40$0.0311440275346740951,87820,979930,68821,1901.01,759124.432.0GPU 闲置
M1_T2_CdS_bands_dos0.75$0.038810548001187391,106,32223,1931,073,28033,04255.01,995139.431.0GPU 闲置
M1_T2_CdSe_bands_dos0.75$0.05391734135732211511,843,13439,2271,814,01629,11899.03,691138.131.0GPU 算力
M1_T2_CdTe_bands_dos0.80$0.0462830741518411,536,40421,0361,485,69650,70869.02,573140.031.0GPU 算力
M1_T2_Cd_bands_dos0.60$0.03881214795779481,342,41521,6721,308,28834,12799.03,693137.131.0GPU 算力
M1_T2_CsCl_bands_dos0.43$0.03141023699244622571,72220,544545,79225,93099.03,693136.831.0GPU 算力
M1_T2_GaN_bands_dos0.55$0.03699756343108361,137,24617,3871,097,21640,03099.03,693136.831.0GPU 算力
M1_T2_GaP_bands_dos0.83$0.039111108740630800,72025,120768,38432,33698.03,527135.531.0GPU 算力
M1_T2_GaSb_bands_dos0.08$0.0406184611092997411,175,13131,3401,155,07220,05978.03,527147.531.0GPU 算力
M1_T2_Ga_bands_dos0.60$0.0608249815575296471,703,56045,3811,669,76033,80074.03,527147.131.0GPU 算力
M1_T2_Ge_bands_dos0.21$0.040115369556210551,580,09225,9581,553,66426,42898.03,527147.531.0GPU 算力
M1_T2_InP_bands_dos0.86$0.02722266660199737718,55518,518699,39219,16370.03,353148.831.0GPU 算力
M1_T2_KBr_bands_dos0.62$0.03382155880159732912,12825,648893,82418,30498.047,736147.431.0GPU 算力
M1_T2_KF_bands_dos0.35$0.05071478124111011742,039,43734,0232,008,83230,60567.02,321149.431.0GPU 算力
M1_T2_LiAlO2_bands_dos0.35$0.0356964782157634962,03622,466933,63228,40473.037,220163.731.0GPU 算力
M1_T2_LiBr_bands_dos$0.03679516785751219311451,283,47221,8321,254,01629,45699.049,654135.631.0GPU 算力
M1_T2_LiCl_bands_dos0.10$0.03381147946103734707,80827,630691,96815,84099.049,370135.531.0GPU 算力
M1_T2_LiF_bands_dos0.62$0.066862031207146211512,638,92034,0712,576,51262,40899.049,370135.831.0GPU 算力
M1_T2_Li_bands_dos0.25$0.03439257817355810461,146,86423,0131,124,09622,76899.049,654135.731.0GPU 算力
M1_T2_MgO_bands_dos0.35$0.03481470687578731816,65519,181782,33634,31999.049,266135.831.0GPU 算力
M1_T2_NaBr_bands_dos0.47$0.07367033159290618703,129,40545,5733,078,65650,74998.049,654135.631.0GPU 算力
M1_T2_NaCl_bands_dos0.39$0.07236662149614516522,515,88742,9902,457,72858,15999.049,654136.632.0GPU 算力
M1_T2_NaF_bands_dos0.55$0.03471032890671048950,20525,430929,92020,28568.03,725134.031.0GPU 算力
M1_T2_Na_bands_dos0.48$0.025919805241401739796,09014,756773,12022,97099.03,717137.332.0GPU 算力
M1_T2_P_black_bands_dos0.67$0.05244597973373310532,011,85328,2711,965,56846,28599.03,911154.332.0GPU 算力
M1_T2_Pd_bands_dos0.55$0.044834528591478441,618,47724,5211,578,62439,85399.05,298155.932.0GPU 算力
M1_T2_Pt_bands_dos0.60$0.03041636576939940998,87016,148969,98428,88699.05,584150.932.0GPU 算力
M1_T2_RbCl_bands_dos0.71$0.04803518117710413682,149,24534,1692,126,08023,16599.03,911149.332.0GPU 算力
M1_T2_Rb_bands_dos0.96$0.0405177410127238381,192,59029,9881,170,17622,41499.03,911156.832.0GPU 算力
M1_T2_SiO2_alpha_quartz_bands_dos0.00$0.037146008571308481,157,17024,4741,131,00826,16264.02,181139.132.0GPU 算力
M1_T2_Si_bands_dos0.99$0.03134693631407391,055,71818,0291,028,99226,72659.01,891135.933.0GPU 闲置
M1_T2_Sn_alpha_bands_dos0.50$0.031281171857635836,13921,180814,20821,93152.01,943140.431.0GPU 闲置
M1_T2_SrO_bands_dos0.85$0.0294117572241737798,40221,131780,16018,2424.01,825123.731.0GPU 闲置
M1_T2_Sr_bands_dos0.43$0.04351424116446737981,64334,934960,38421,2590.01,699121.030.0GPU 闲置
M1_T2_ZnS_bands_dos0.62$0.0419384410555610551,556,39730,4441,534,59221,80564.06,453259.041.0GPU 算力
M1_T2_ZnSe_bands_dos0.60$0.034091782753840897,58123,889875,13622,4450.01,513124.030.0GPU 闲置
M1_T2_ZnTe_bands_dos0.51$0.0631158213651088461,671,71340,4251,622,40049,31360.06,163255.440.0GPU 算力
M2_T1_Ag2Se_naumannite_vc_relax1.00$0.03218095152873391,099,50313,7741,062,78436,71963.06,163261.440.0GPU 算力
M2_T1_BaZn2Sb2_vc_relax1.00$0.0231799413376431546,96411,806522,36824,59662.06,163261.940.0GPU 算力
M2_T1_Bi12TiO20_sillenite_vc_relax1.00$0.0306791593191326651,01217,244621,05629,95667.05,893280.539.0GPU 算力
M2_T1_CaTiO3_tet_vc_relax1.00$0.015743034182319261,84710,003248,06413,78368.05,893284.938.0GPU 算力
M2_T1_CdGa2O4_spinel_vc_relax1.00$0.015436029264217241,2048,626225,28015,92468.05,893280.538.0GPU 算力
M2_T1_CoSb3_vc_relax1.00$0.0148723283430216222,3818,378207,10415,27793.09,115300.241.0GPU 算力
M2_T1_CsPbI3_gamma_vc_relax1.00$0.01881101372718319314,21410,979295,80818,40698.09,115279.141.0GPU 算力
M2_T1_HfO2_monoclinic_vc_relax1.00$0.0160788256526216247,9817,245227,96820,01398.09,115283.041.0GPU 算力
M2_T1_IrSb3_vc_relax1.00$0.42102810611407744422,713,67413,57721,965,312748,36289.014,002219.838.0GPU 算力
M2_T1_Li3PO4_gamma_vc_relax1.00$0.027827995441773728625,32515,674598,40026,92586.014,002219.538.0GPU 算力
M2_T1_LiAlSi2O6_spodumene_vc_relax1.00$0.02512317476802539771,56013,585747,77623,78475.014,002218.738.0GPU 算力
M2_T1_LiCoPO4_olivine_vc_relax$0.0388367073238095501,324,50220,5271,287,93636,56692.015,184214.238.0GPU 算力
M2_T1_LiFePO4_olivine_vc_relax0.28$0.039721987535257371,145,66522,0971,108,60837,05796.015,184243.340.0GPU 算力
M2_T1_LiMnPO4_olivine_vc_relax$0.03181003490505218456,70513,849415,36041,34597.015,184190.835.0GPU 算力
M2_T1_MgAl2O4_spinel_vc_relax1.00$0.0168657401246319264,86411,737252,28812,57696.014,706191.434.0GPU 算力
M2_T1_MgSiO3_bridgmanite_vc_relax1.00$0.0200608401189426423,40211,513404,35219,05099.015,184197.336.0GPU 算力
M2_T1_SiO2_coesite_vc_relax1.00$0.0197686425253321316,78312,597299,52017,26395.015,184213.037.0GPU 算力
M2_T1_Sr3AlSb3_vc_relax1.00$0.033521207661361642976,27422,221952,32023,95483.016,501266.241.0GPU 算力
M2_T1_SrTiO3_tet_lowT_vc_relax1.00$0.01681220315914216240,2379,449222,72017,51779.016,387269.740.0GPU 算力
M2_T1_Ti3O5_vc_relax1.00$0.01581640323410424311,9269,172296,70415,22280.019,837270.941.0GPU 算力
M2_T1_WO3_roomT_vc_relax$0.086080611700436151005,209,61847,6375,152,12857,49082.012,097261.043.0GPU 算力
M2_T1_YAlO3_YAP_vc_relax1.00$0.035925555691950429954,14216,111912,25641,88694.015,020236.841.0GPU 算力
M2_T1_ZnAl2O4_gahnite_vc_relax1.00$0.013129825241217239,6947,205226,17613,51899.09,405204.434.0GPU 算力
M2_T1_ZrO2_baddeleyite_vc_relax1.00$0.01461016319685319226,5539,047213,24813,30597.09,443236.836.0GPU 算力
M2_T1_ZrSiO4_zircon_vc_relax1.00$0.027924486521050948969,15518,129949,76019,39596.09,443219.737.0GPU 算力
M2_T2_Ag2Se_naumannite_bands_dos0.40$0.04712992109089210621,728,83230,1421,696,12832,70495.09,443260.143.0GPU 算力
M2_T2_BaZn2Sb2_bands_dos0.75$0.054013014129218318481,696,90537,7801,663,48833,41779.011,860266.243.0GPU 算力
M2_T2_Bi12TiO20_sillenite_bands_dos0.05$0.0632280614428939793,052,27841,8493,017,34434,93473.010,476290.243.0GPU 算力
M2_T2_CaTiO3_tet_bands_dos0.40$0.0475187010254308331,191,45830,5691,154,04837,41064.010,476265.841.0GPU 算力
M2_T2_CdGa2O4_spinel_bands_dos0.36$0.040211447803087351,130,03123,2111,094,14435,88763.05,923227.140.0GPU 算力
M2_T2_CoSb3_bands_dos0.75$0.037422738179707381,271,58823,5671,243,90427,68468.010,384289.942.0GPU 算力
M2_T2_HfO2_monoclinic_bands_dos0.60$0.026810074690726620,27113,502591,10429,16766.012,774294.842.0GPU 算力
M2_T2_IrSb3_bands_dos0.40$0.05897146145936227431,677,09542,1871,641,08836,00780.011,860266.142.0GPU 算力
M2_T2_LiAlSi2O6_spodumene_bands_dos0.84$0.039814947615218361,154,11622,0891,116,92837,18878.010,366309.442.0GPU 算力
M2_T2_LiCoPO4_olivine_bands_dos0.00$0.0472300611561672628935,95034,005904,06431,88673.011,858269.742.0GPU 算力
M2_T2_LiFePO4_olivine_bands_dos0.25$0.08083524200594210803,532,52757,0753,491,71240,81580.018,706257.337.0GPU 算力
M2_T2_LiMnPO4_olivine_bands_dos0.00$0.07368638173645669753,693,72549,2243,655,04038,68586.026,592277.046.0GPU 算力
M2_T2_MgSiO3_bridgmanite_bands_dos0.75$0.0435184210735617501,534,55030,4031,508,86425,68681.011,860258.639.0GPU 算力
M2_T2_SiO2_coesite_bands_dos0.25$0.0359247179813197541,423,25721,3091,395,84027,41789.017,041298.445.0GPU 算力
M2_T2_Sr3AlSb3_bands_dos0.80$0.052259941099284110471,698,76331,2861,656,32042,44390.026,592289.446.0GPU 算力
M2_T2_SrTiO3_tet_lowT_bands_dos0.56$0.035214144758114167581,402,01020,6711,374,72027,29095.026,313243.546.0GPU 算力
M2_T2_Ti3O5_bands_dos0.80$0.04783468119917998491,587,54134,1971,560,19227,34988.026,592288.646.0GPU 算力
M2_T2_WO3_roomT_bands_dos0.79$0.03711100079485825361,112,10822,8671,082,49629,61296.026,313140.332.0GPU 算力
M2_T2_YAlO3_YAP_bands_dos0.46$0.0635479913649716653,125,74138,9943,084,80040,94197.023,689141.632.0GPU 算力
M2_T2_ZnAl2O4_gahnite_bands_dos$0.065418151456140271004,108,34340,5264,074,49633,84796.023,689142.232.0GPU 算力
M2_T2_ZrO2_baddeleyite_bands_dos0.65$0.032554056325377391,026,94018,098997,50429,43697.026,313140.532.0GPU 算力
M2_T2_ZrSiO4_zircon_bands_dos0.55$0.02522592613935837775,91216,681758,27217,64095.026,313139.731.0GPU 算力
M1_T2_LiBr_bands_dos0.27$0.034712777691677601,542,54920,9191,518,08024,46996.026,313139.731.0GPU 算力
M1_T2_LiBr_bands_dos$0.00000000无数据