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choderalab
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modelforge
Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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infrastructure work
#34
wiederm
closed
8 months ago
1
Add reference energy
#33
chrisiacovella
closed
3 months ago
2
Adding unit checking/conversion to entry points
#32
chrisiacovella
closed
2 months ago
2
change to zenodo api
#31
chrisiacovella
closed
8 months ago
0
Spice openff
#30
chrisiacovella
closed
8 months ago
3
HDF5 file structure; encoding information about array axis
#29
chrisiacovella
closed
8 months ago
0
Fixed dim issue with SchNET implementation
#28
wiederm
closed
8 months ago
2
Use diagonal batching in TorchDataset
#27
ArnNag
closed
8 months ago
1
Fix tests
#26
wiederm
closed
9 months ago
0
Revert "PaiNN implementation (#10)"
#25
wiederm
closed
9 months ago
0
Split
#24
wiederm
closed
9 months ago
0
Batching and pair list logic not applicable to different system sizes?
#23
yuanqing-wang
closed
8 months ago
2
Fix self.mixing reference
#22
ArnNag
closed
9 months ago
0
Pedantic is on conda-forge now
#21
mikemhenry
closed
9 months ago
2
split representation and interaction block
#20
wiederm
closed
9 months ago
1
Implement SPICE curation with openff level theory
#19
chrisiacovella
closed
9 months ago
0
Training infrastructure work
#18
wiederm
closed
9 months ago
0
PaiNN implementation
#17
wiederm
closed
9 months ago
0
Schnet implementation
#16
wiederm
closed
9 months ago
0
Featurization infrastructure work
#15
wiederm
closed
9 months ago
0
Dataset infrastructure work
#14
wiederm
closed
9 months ago
0
Neural Network infrastructure work
#13
wiederm
closed
9 months ago
0
CI Tweaks
#12
mikemhenry
closed
9 months ago
1
dataset curation update
#11
chrisiacovella
closed
9 months ago
3
PaiNN implementation
#10
wiederm
closed
9 months ago
1
Update README.md
#9
wiederm
closed
10 months ago
0
Schnet implementation
#8
wiederm
closed
10 months ago
0
reference schnet implementation
#7
wiederm
closed
10 months ago
0
Curation
#6
chrisiacovella
closed
10 months ago
1
Initial Base Classes and base functionality for Neural Network Potentials
#5
wiederm
closed
10 months ago
2
Initial structure for datasets
#4
wiederm
closed
10 months ago
4
Initial dataset structure
#3
wiederm
closed
10 months ago
0
Zenodo loader
#2
chrisiacovella
closed
11 months ago
2
Add QCArchive datastructures
#1
wiederm
closed
11 months ago
1
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