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MDIL-SNU
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SevenNet
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
https://pubs.acs.org/doi/10.1021/acs.jctc.4c00190
GNU General Public License v3.0
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sync dev
#69
YutackPark
closed
3 months ago
0
Add D3 pair style for LAMMPS
#64
dambi3613
closed
3 months ago
0
Multi-GPU training crash: Rendezvous Timeout Error
#63
turbosonics
closed
3 months ago
1
Issues related to data preprocessing of datasets
#61
zzutao
opened
3 months ago
6
docs: refine fine-tuning related sentences
#60
YutackPark
closed
3 months ago
0
sync changes to dev
#59
YutackPark
closed
3 months ago
0
Fix typos and add `codespell` pre-commit hook
#58
janosh
closed
3 months ago
1
docs: note MAE error
#57
YutackPark
closed
4 months ago
0
speed up inference just by torch
#55
heyfavour
closed
4 months ago
1
Question about pressure & memory or GPU per number of atoms and others
#54
turbosonics
closed
3 months ago
1
v0.9.3
#53
YutackPark
closed
4 months ago
0
Publish to PyPI
#52
janosh
closed
4 months ago
1
LAMMPS-SevenNet build error
#51
turbosonics
closed
4 months ago
4
chore: sync
#50
YutackPark
closed
4 months ago
0
Ver 0.9.2, update: SevenNet-0 (11July2024) + refactor
#49
YutackPark
closed
4 months ago
0
docs: update citation
#48
YutackPark
closed
5 months ago
0
feature: torchscript can be used with calculator, atomic energy
#47
YutackPark
closed
5 months ago
0
feature, docs: parallel MD without cuda-aware MPI + patch_lammps.sh
#46
YutackPark
closed
5 months ago
0
docs: update citation to published version, note for parallel MD
#45
YutackPark
closed
5 months ago
0
bugfix & refactor: spherical harmonics normalize=True
#44
YutackPark
closed
6 months ago
0
bugfix: lmax node
#43
YutackPark
closed
6 months ago
0
bugfix: circular import
#42
YutackPark
closed
6 months ago
0
feature: mace style interaction layer
#41
YutackPark
closed
6 months ago
0
chore: typo
#40
YutackPark
closed
7 months ago
0
Correct XPLOR cutoff function, refactoring
#39
YutackPark
closed
7 months ago
0
Update docs, standardize module nicknames, OOP loss functions, refactoring
#38
YutackPark
closed
7 months ago
0
Correct sevennet 0 and formatting, bug fix, refactore, etc
#37
YutackPark
closed
7 months ago
0
bugfix: XPLORCutoff
#36
YutackPark
closed
7 months ago
0
bugfix: correct shear stress order of SevenNet calculator & try separate info if inference fails
#35
YutackPark
closed
7 months ago
0
chore: Correct README.md
#34
YutackPark
closed
7 months ago
0
fix: sevenn calculator stress sign
#33
YutackPark
closed
8 months ago
0
fix: sevennet calculator related
#32
YutackPark
closed
8 months ago
0
Update README.md
#31
YutackPark
closed
8 months ago
0
fix: compatible with latest stable version LAMMPS Aug2023
#30
YutackPark
closed
8 months ago
0
feature: SevenNet ase calculator and some related updates
#29
YutackPark
closed
8 months ago
0
bugfix: e3gnn parallel version force error for small cells
#28
YutackPark
closed
8 months ago
0
refactor, docs: Raises error for wrong force calculation in parallel version.
#27
YutackPark
closed
8 months ago
0
chore: typo
#26
YutackPark
closed
8 months ago
0
Update README.md
#25
YutackPark
closed
8 months ago
0
chore: fix citation
#24
YutackPark
closed
9 months ago
0
docs: submitted to arXiv
#23
YutackPark
closed
9 months ago
0
Update README.md
#22
YutackPark
closed
9 months ago
0
fix: pre-commit things changed 'e3gnn/parallel' -> 'e3gnn / parallel'…
#21
YutackPark
closed
10 months ago
0
Reformat code by pre-commit.
#20
YutackPark
closed
10 months ago
0
Dev
#19
YutackPark
closed
11 months ago
0
Dev
#18
YutackPark
closed
11 months ago
0
Dev
#17
YutackPark
closed
11 months ago
0
bugfix, no cp, user defined case
#16
YutackPark
closed
11 months ago
0
Dev
#15
YutackPark
closed
11 months ago
0
reset optim/sche quickfix
#14
YutackPark
closed
11 months ago
0
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