version 1.0

README.md

@@ -44,10 +44,10 @@ Links to energy databases including different train and test subsets are in file
 Links to tarballs: [wave functions](./nablaDFT/links/nablaDFT_psi4wfn_links.txt)
 
 #### Summary file
-The csv file with conformations index, SMILES, atomic DFT properties and wfn archive names: [summary.csv](https://n-usr-31b1j.s3pd02.sbercloud.ru/b-usr-31b1j-qz9/data/nablaDFT/summary.csv) 
+The csv file with conformations index, SMILES, atomic DFT properties and wfn archive names: [summary.csv](https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/summary.csv) 
 
 #### Conformations files
-Tar archive with xyz files [archive](https://n-usr-31b1j.s3pd02.sbercloud.ru/b-usr-31b1j-qz9/data/nablaDFT/conformations_archive.tar)
+Tar archive with xyz files [archive](https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/conformations_archive.tar)
 
 ### Accessing elements of the dataset
 #### Hamiltonian database

nablaDFT/links/energy_databases.json

@@ -1,16 +1,16 @@
 {
   "train_databases": {
-    "dataset_train_100k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/train_100k_energy.db",
-    "dataset_train_10k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/train_10k_energy.db",
-    "dataset_train_5k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/train_5k_energy.db",
-    "dataset_train_2k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/train_2k_energy.db"
+    "dataset_train_100k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/train_100k_energy.db",
+    "dataset_train_10k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/train_10k_energy.db",
+    "dataset_train_5k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/train_5k_energy.db",
+    "dataset_train_2k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/train_2k_energy.db"
   },
   "test_databases": {
-    "dataset_test_structures": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/test_random.db",
-    "dataset_test_scaffolds": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/test_scaffolds.db",
-    "dataset_test_conformations_100k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/test_100k_conformers.db",
-    "dataset_test_conformations_10k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/test_10k_conformers.db.db",
-    "dataset_test_conformations_5k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/test_5k_conformers.db",
-    "dataset_test_conformations_2k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/energy_dbs/test_2k_conformers.db"
+    "dataset_test_structures": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/test_random.db",
+    "dataset_test_scaffolds": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/test_scaffolds.db",
+    "dataset_test_conformations_100k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/test_100k_conformers.db",
+    "dataset_test_conformations_10k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/test_10k_conformers.db.db",
+    "dataset_test_conformations_5k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/test_5k_conformers.db",
+    "dataset_test_conformations_2k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/energy_databases/test_2k_conformers.db"
   }
 }

nablaDFT/links/models_checkpoints.json

@@ -1,33 +1,33 @@
 {
   "SchNet": {
-    "train_100k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/schnet/model_100k_split.pt",
-    "train_10k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/schnet/model_10k_split.pt",
-    "train_5k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/schnet/model_5k_split.pt",
-    "train_2k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/schnet/model_2k_split.pt"
+    "train_100k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/schnet/model_100k_split.pt",
+    "train_10k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/schnet/model_10k_split.pt",
+    "train_5k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/schnet/model_5k_split.pt",
+    "train_2k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/schnet/model_2k_split.pt"
   },
   "DimeNet": {
-    "train_100k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/dimenet/train_100k.zip",
-    "train_10k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/dimenet/train_10k.zip",
-    "train_5k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/dimenet/train_5k.zip",
-    "train_2k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/dimenet/train_2k.zip"
+    "train_100k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/dimenet/train_100k.zip",
+    "train_10k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/dimenet/train_10k.zip",
+    "train_5k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/dimenet/train_5k.zip",
+    "train_2k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/dimenet/train_2k.zip"
   },
   "PhiSNet": {
-    "train_100k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/phisnet/model_100k_split.pt",
-    "train_10k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/phisnet/model_10k_split.pt",
-    "train_5k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/phisnet/model_5k_split.pt",
-    "train_2k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/phisnet/model_2k_split.pt"
+    "train_100k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/phisnet/model_100k_split.pt",
+    "train_10k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/phisnet/model_10k_split.pt",
+    "train_5k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/phisnet/model_5k_split.pt",
+    "train_2k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/phisnet/model_2k_split.pt"
   },
   "PaiNN": {
-    "train_100k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/painn/model_100k_split.pt",
-    "train_10k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/painn/model_10k_split.pt",
-    "train_5k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/painn/model_5k_split.pt",
-    "train_2k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/painn/model_2k_split.pt"
+    "train_100k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/painn/model_100k_split.pt",
+    "train_10k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/painn/model_10k_split.pt",
+    "train_5k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/painn/model_5k_split.pt",
+    "train_2k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/painn/model_2k_split.pt"
 
   },
   "SchNOrb": {
-    "train_100k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/schnorb/model_100k_split.pt",
-    "train_10k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/schnorb/model_10k_split.pt",
-    "train_5k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/schnorb/model_5k_split.pt",
-    "train_2k": "https://n-usr-31b1j.s3pd12.sbercloud.ru/b-usr-31b1j-qz9/data/models_checkpoints/schnorb/model_2k_split.pt"
+    "train_100k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/schnorb/model_100k_split.pt",
+    "train_10k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/schnorb/model_10k_split.pt",
+    "train_5k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/schnorb/model_5k_split.pt",
+    "train_2k": "https://a002dlils-kadurin-nabladft.obs.ru-moscow-1.hc.sbercloud.ru/data/nablaDFT/models_checkpoints/schnorb/model_2k_split.pt"
   }
 }