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learningmatter-mit
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NeuralForceField
Neural Network Force Field based on PyTorch
MIT License
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Fix `train_nff.py` and `chgnet.py` import bugs
#26
xiaochendu
closed
1 month ago
0
Handle update from ASE 3.22.1 to 3.23.0
#25
ajhoffman1229
opened
1 month ago
0
CHGNet wrapper for pretrained models does not load the correct path when NFF is installed using pip
#24
xiaochendu
opened
3 months ago
0
MAINT: update with public repo links
#23
xiaochendu
closed
3 months ago
0
Download the full dataset
#22
yonatansverdlov
closed
9 months ago
1
NeuralFF material science modules missing
#21
wanfuse123
closed
9 months ago
4
Add attribution
#20
swagataroy123
closed
1 year ago
0
Gradients from automatic differentiation
#19
LeonardoBarneschi
closed
1 year ago
1
Dear developer, I run the 08_reactive_md.ipynb, there have a wrong message about "barriers", where can I find the packages?
#18
Eipgen
closed
1 year ago
2
fix issue #16
#17
gridley
closed
1 year ago
3
Missing c6ab.npy
#16
sli259
closed
1 year ago
3
Meaning of 'energy_grad'
#15
Nokimann
closed
1 year ago
5
Schnet network ethanol data set energy related information
#14
mukui123
closed
2 years ago
3
A Bug: "ModuleNotFoundError: No module named 'ase'"
#13
daniel1991zy
closed
2 years ago
1
Energy data set generation
#12
mukui123
closed
2 years ago
4
Variable referenced before assignment
#11
mhsiron
closed
2 years ago
3
RuntimeError: start (199238348) + length (403668) exceeds dimension size (199325676).
#10
GUYYYUG
closed
2 years ago
1
Dimenet tutorials cannot run
#9
GUYYYUG
closed
2 years ago
6
Small fix suggestion in nn/utils.py
#8
nickhine
closed
2 years ago
1
SpookyNet tutorial?
#7
nickhine
closed
2 years ago
7
GraphAttention.message only uses ij contributions -- never ji -- to form message
#6
rsokl
closed
2 years ago
3
Memory leak in PAINN module?
#5
Nanco-L
closed
2 years ago
2
'elec_config.json' file is not installed correctly
#4
Nanco-L
closed
2 years ago
3
Potential error in SMILES string for tutorial training data
#3
rsokl
closed
2 years ago
1
Please add a license
#2
mattwelborn
closed
2 years ago
4
Delete top-level __init__.py
#1
rsokl
closed
3 years ago
5