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Use general ACDC iteration to build Hamiltonian models #5

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Use general ACDC iteration to build Hamiltonian models #5

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20db291
Small changes and fixes
ceriottm Jun 16, 2022
e80a1cc
Merge branch 'master' of github.com:lab-cosmo/equistore-examples
ceriottm Jun 16, 2022
6796d7d
Started cleaning up the Hamiltonian branch to be fully integrated wit…
ceriottm Jul 3, 2022
9cbc81a
Various fixes to get a working model
ceriottm Jul 4, 2022
a816b95
Hamiltonian learning à la equistore that works
ceriottm Jul 5, 2022
b173516
Clean up and use of TensorSlice to to train/test split
ceriottm Jul 8, 2022
86de500
a working pytorch model and other small fixes
DivyaSuman14 Jul 19, 2022
2478b6b
Updated references to tensorslices
ceriottm Jul 19, 2022
b78d04b
Merge branch 'clean-hamiltonian' of github.com:lab-cosmo/equistore-ex…
ceriottm Jul 19, 2022
6f536bc
Added an explanation of `other_keys_match`
ceriottm Jul 19, 2022
4fe75fc
added a straight-to-eigenvalues model wrapper
DivyaSuman14 Jul 20, 2022
bc58ad9
training and test on multiple frames
DivyaSuman14 Jul 22, 2022
91ae12d
fixes for test error convergence with multi-frame pytorch-equistore m…
curiosity54 Jul 25, 2022
f8e18ee
Preconditioning pySCF calculations with predicted hamiltonian with eq…
curiosity54 Jul 27, 2022
a8a634a
feature selection and learning curves
DivyaSuman14 Aug 3, 2022
39e3369
Removed stray checkpoint
ceriottm Aug 11, 2022
d282b4f
training on combined loss function
DivyaSuman14 Sep 2, 2022
9c8bcfc
training on combined loss function for water and ethanol
DivyaSuman14 Sep 5, 2022
bf02dcb
Merge branch 'clean-hamiltonian' of https://github.com/lab-cosmo/equi…
DivyaSuman14 Sep 5, 2022
7d484f8
training on combined loss function for water and ethanol
DivyaSuman14 Sep 5, 2022
4646fba
diff orders and layers of message passing based representations with …
curiosity54 Sep 25, 2022
8c73f19
Fixed a VERY mysterious bug
ceriottm Oct 27, 2022
0015200
Very messy code playing around with optimzers
ceriottm Nov 8, 2022
dc1e241
effing double precision!
ceriottm Nov 10, 2022
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3,885 changes: 564 additions & 3,321 deletions Hamiltonian_model.ipynb
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1,403 changes: 1,403 additions & 0 deletions MP-equistore.ipynb
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6 changes: 3 additions & 3 deletions basic-examples.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -41,7 +41,7 @@
"name": "stderr",
"output_type": "stream",
"text": [
"/Users/guillaume/code/equistore-examples/utils/librascal.py:92: UserWarning: numpy/forward gradients are currently broken with librascal,please use rascaline instead\n",
"/home/michele/lavoro/code/equistore-examples/utils/librascal.py:92: UserWarning: numpy/forward gradients are currently broken with librascal,please use rascaline instead\n",
" warnings.warn(\n"
]
}
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},
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"language": "python",
"name": "python3"
},
Expand All @@ -499,7 +499,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.10.0"
"version": "3.8.10"
},
"toc": {
"base_numbering": 1,
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