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diegoodd
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Graficos
forked from PythonFZ/LiCl_900K_ACSF

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  1. schema: '2.0'
    2. 

  2. stages:
    3. 

  3.   create_database:
    4. 

  4.     cmd: python stages/01_create_database.py
    5. 

  5.     deps:
    6. 

  6.     - path: stages/01_create_database.py
    7. 

  7.       md5: d671119b486d723a24619ab2279ef459
    8. 

  8.       size: 273
    9. 

  9.     params:
    10. 

  10.       params.yaml:
    11. 

  11.         system.data: /beegfs/work/fzills/work/data/LiCl_900K.extxyz
    12. 

  12.     outs:
    13. 

  13.     - path: system/database.db
    14. 

  14.       md5: 7d71ecf1f3f1f49d03cc191c4b4fa0c2
    15. 

  15.       size: 87576576
    16. 

  16.     - path: system/yaml/database.yaml
    17. 

  17.       md5: 65c810b92061ce222f8188b53d07972c
    18. 

  18.       size: 103
    19. 

  19.   build_database_groups:
    20. 

  20.     cmd: python stages/02_build_database_groups.py
    21. 

  21.     deps:
    22. 

  22.     - path: stages/02_build_database_groups.py
    23. 

  23.       md5: 8087c60767a531315803f4ed7db6a096
    24. 

  24.       size: 489
    25. 

  25.     - path: system/database.db
    26. 

  26.       md5: 7d71ecf1f3f1f49d03cc191c4b4fa0c2
    27. 

  27.       size: 87576576
    28. 

  28.     params:
    29. 

  29.       params.yaml:
    30. 

  30.         system.datasets:
    31. 

  31.         - - uniform_energetic
    32. 

  32.           - 5000
    33. 

  33.     outs:
    34. 

  34.     - path: system/yaml/database_groups.yaml
    35. 

  35.       md5: cba666ecf6bb86a4cb51c5748e3cd276
    36. 

  36.       size: 21935
    37. 

  37.   test_train_validate_split:
    38. 

  38.     cmd: python stages/03_Model_TTV.py
    39. 

  39.     deps:
    40. 

  40.     - path: stages/03_Model_TTV.py
    41. 

  41.       md5: 8c9281e5bf0707a021c7c288f908c709
    42. 

  42.       size: 690
    43. 

  43.     - path: system/yaml/database_groups.yaml
    44. 

  44.       md5: cba666ecf6bb86a4cb51c5748e3cd276
    45. 

  45.       size: 21935
    46. 

  46.     params:
    47. 

  47.       params.yaml:
    48. 

  48.         data.split:
    49. 

  49.         - 0.7
    50. 

  50.         - 0.25
    51. 

  51.         - 0.05
    52. 

  52.     outs:
    53. 

  53.     - path: system/ACSF/test_train_validate.yaml
    54. 

  54.       md5: 64e1e447b5ba376a3e8f33a4b9bc9332
    55. 

  55.       size: 14015
    56. 

  56.   build_descriptors:
    57. 

  57.     cmd: python stages/04_build_descriptors.py
    58. 

  58.     deps:
    59. 

  59.     - path: stages/04_build_descriptors.py
    60. 

  60.       md5: 2843adeac79b1344c9cda970e3e1d376
    61. 

  61.       size: 796
    62. 

  62.     - path: system/ACSF/test_train_validate.yaml
    63. 

  63.       md5: 64e1e447b5ba376a3e8f33a4b9bc9332
    64. 

  64.       size: 14015
    65. 

  65.     - path: system/database.db
    66. 

  66.       md5: 7d71ecf1f3f1f49d03cc191c4b4fa0c2
    67. 

  67.       size: 87576576
    68. 

  68.     params:
    69. 

  69.       params.yaml:
    70. 

  70.         descriptors:
    71. 

  71.           ACSF_0:
    72. 

  72.             g2_params:
    73. 

  73.             - - 0.01
    74. 

  74.               - 1.5
    75. 

  75.             - - 0.01
    76. 

  76.               - 2.5
    77. 

  77.             - - 0.01
    78. 

  78.               - 3.5
    79. 

  79.             - - 0.01
    80. 

  80.               - 4.5
    81. 

  81.             - - 0.01
    82. 

  82.               - 5.5
    83. 

  83.             - - 1.0
    84. 

  84.               - 1.5
    85. 

  85.             - - 1.0
    86. 

  86.               - 2.5
    87. 

  87.             - - 1.0
    88. 

  88.               - 3.5
    89. 

  89.             - - 1.0
    90. 

  90.               - 4.5
    91. 

  91.             - - 1.0
    92. 

  92.               - 5.5
    93. 

  93.             - - 2.0
    94. 

  94.               - 1.5
    95. 

  95.             - - 2.0
    96. 

  96.               - 2.5
    97. 

  97.             - - 2.0
    98. 

  98.               - 3.5
    99. 

  99.             - - 2.0
    100. 

  100.               - 4.5
    101. 

  101.             - - 2.0
    102. 

  102.               - 5.5
    103. 

  103.             g4_params:
    104. 

  104.             - - 0.01
    105. 

  105.               - 1
    106. 

  106.               - 1
    107. 

  107.             - - 0.01
    108. 

  108.               - 6
    109. 

  109.               - 1
    110. 

  110.             - - 0.01
    111. 

  111.               - 1
    112. 

  112.               - -1
    113. 

  113.             - - 0.01
    114. 

  114.               - 6
    115. 

  115.               - -1
    116. 

  116.             - - 0.1
    117. 

  117.               - 1
    118. 

  118.               - 1
    119. 

  119.             - - 0.1
    120. 

  120.               - 6
    121. 

  121.               - 1
    122. 

  122.             - - 0.1
    123. 

  123.               - 1
    124. 

  124.               - -1
    125. 

  125.             - - 0.1
    126. 

  126.               - 6
    127. 

  127.               - -1
    128. 

  128.             - - 0.2
    129. 

  129.               - 1
    130. 

  130.               - 1
    131. 

  131.             - - 0.2
    132. 

  132.               - 6
    133. 

  133.               - 1
    134. 

  134.             - - 0.2
    135. 

  135.               - 1
    136. 

  136.               - -1
    137. 

  137.             - - 0.2
    138. 

  138.               - 6
    139. 

  139.               - -1
    140. 

  140.             g5_params:
    141. 

  141.             - - 0.01
    142. 

  142.               - 1
    143. 

  143.               - 1
    144. 

  144.             - - 0.01
    145. 

  145.               - 6
    146. 

  146.               - 1
    147. 

  147.             - - 0.01
    148. 

  148.               - 1
    149. 

  149.               - -1
    150. 

  150.             - - 0.01
    151. 

  151.               - 6
    152. 

  152.               - -1
    153. 

  153.             - - 0.1
    154. 

  154.               - 1
    155. 

  155.               - 1
    156. 

  156.             - - 0.1
    157. 

  157.               - 6
    158. 

  158.               - 1
    159. 

  159.             - - 0.1
    160. 

  160.               - 1
    161. 

  161.               - -1
    162. 

  162.             - - 0.1
    163. 

  163.               - 6
    164. 

  164.               - -1
    165. 

  165.             - - 0.2
    166. 

  166.               - 1
    167. 

  167.               - 1
    168. 

  168.             - - 0.2
    169. 

  169.               - 6
    170. 

  170.               - 1
    171. 

  171.             - - 0.2
    172. 

  172.               - 1
    173. 

  173.               - -1
    174. 

  174.             - - 0.2
    175. 

  175.               - 6
    176. 

  176.               - -1
    177. 

  177.             r_cut: 6.1
    178. 

  178.         general.train_on_forces: true
    179. 

  179.     outs:
    180. 

  180.     - path: cache/
    181. 

  181.       md5: 9c2b4c88075201ac06f11d3ebf28df23.dir
    182. 

  182.       size: 23417940294
    183. 

  183.       nfiles: 4
    184. 

  184.     - path: descriptor_metrics.yaml
    185. 

  185.       md5: ee9457740be9bf84a40f221a1d5ab67c
    186. 

  186.       size: 42
    187. 

  187.   fit_model:
    188. 

  188.     cmd: python stages/05_fit_model.py
    189. 

  189.     deps:
    190. 

  190.     - path: cache/
    191. 

  191.       md5: 9c2b4c88075201ac06f11d3ebf28df23.dir
    192. 

  192.       size: 23417940294
    193. 

  193.       nfiles: 4
    194. 

  194.     - path: stages/05_fit_model.py
    195. 

  195.       md5: 5750ee233406b3b96d7153065879f885
    196. 

  196.       size: 708
    197. 

  197.     - path: system/ACSF/test_train_validate.yaml
    198. 

  198.       md5: 64e1e447b5ba376a3e8f33a4b9bc9332
    199. 

  199.       size: 14015
    200. 

  200.     params:
    201. 

  201.       params.yaml:
    202. 

  202.         training:
    203. 

  203.           Optimizer:
    204. 

  204.             Adam:
    205. 

  205.               beta_1: 0.9
    206. 

  206.               beta_2: 0.999
    207. 

  207.               decay: 0.0
    208. 

  208.               learning_rate: 0.0001
    209. 

  209.           beta: 50
    210. 

  210.           loss: mse
    211. 

  211.           order:
    212. 

  212.           - ef
    213. 

  213.           scale_force_loss_by_y_true: 0.0
    214. 

  214.           epochs: 2048
    215. 

  215.           batch_size: 64
    216. 

  216.           steps_per_epoch: 32
    217. 

  217.     outs:
    218. 

  218.     - path: history_dvc.csv
    219. 

  219.       md5: d15470e806b75a76718dba6e79f5198f
    220. 

  220.       size: 173965
    221. 

  221.     - path: history_metrics.csv
    222. 

  222.       md5: e8d9360b5cfa475016f347fce25aed2b
    223. 

  223.       size: 348062
    224. 

  224.     - path: metrics_dvc.yaml
    225. 

  225.       md5: d59333c6416cb2a8852089776de53312
    226. 

  226.       size: 103
    227. 

  227.     - path: model/
    228. 

  228.       md5: 70d433bdaf3fa53d45e667d8cabc64c9.dir
    229. 

  229.       size: 59547
    230. 

  230.       nfiles: 3
    231. 

  231.   evaluate_model:
    232. 

  232.     cmd: python stages/06_evaluate_model.py
    233. 

  233.     deps:
    234. 

  234.     - path: cache/
    235. 

  235.       md5: 9c2b4c88075201ac06f11d3ebf28df23.dir
    236. 

  236.       size: 23417940294
    237. 

  237.       nfiles: 4
    238. 

  238.     - path: model/
    239. 

  239.       md5: 70d433bdaf3fa53d45e667d8cabc64c9.dir
    240. 

  240.       size: 59547
    241. 

  241.       nfiles: 3
    242. 

  242.     - path: stages/06_evaluate_model.py
    243. 

  243.       md5: 55085b062a022cd47fd14d542d9ff827
    244. 

  244.       size: 1333
    245. 

  245.     - path: system/ACSF/test_train_validate.yaml
    246. 

  246.       md5: 64e1e447b5ba376a3e8f33a4b9bc9332
    247. 

  247.       size: 14015
    248. 

  248.     params:
    249. 

  249.       params.yaml:
    250. 

  250.         evaluation:
    251. 

  251.           batch: 256
    252. 

  252.     outs:
    253. 

  253.     - path: img/energies.npz
    254. 

  254.       md5: 6567414b0c3880f1f4645091af0a167c
    255. 

  255.       size: 2558
    256. 

  256.     - path: img/energies.png
    257. 

  257.       md5: ec564aaaf8f54927bb8433339eb0ab58
    258. 

  258.       size: 61842
    259. 

  259.     - path: img/forces.npz
    260. 

  260.       md5: 449ac3ea020e3da6f5140dfdfd15e5c4
    261. 

  261.       size: 614910
    262. 

  262.     - path: img/forces_x.png
    263. 

  263.       md5: 8f75bbe7b17902aad876fb8ec1d3deec
    264. 

  264.       size: 71992
    265. 

  265.     - path: img/forces_y.png
    266. 

  266.       md5: 7410d3b9d9fc578c3ab7708e0e206d66
    267. 

  267.       size: 72435
    268. 

  268.     - path: img/forces_z.png
    269. 

  269.       md5: 172202f86ddda39c404207d8d883843d
    270. 

  270.       size: 74230
    271.
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