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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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Add CUequivariance backend
#127
CompRhys
opened
1 day ago
0
[Feat] change ase.neighborlist to from matscipy.neighbours
#124
hexagonrose
opened
2 weeks ago
3
[Feat] change ase.neighborlist to matscipy.neighbours
#123
hexagonrose
closed
2 weeks ago
0
merge main
#122
YutackPark
closed
2 weeks ago
0
refactor: please use get
#121
YutackPark
closed
2 weeks ago
0
pytest error::test_dataset_from_config_statistics_init[cfg_overwrite4-shift4-0.113304-25.333333]
#120
hexagonrose
closed
2 weeks ago
1
refactor: file not found error + warnings for graph dataset
#119
YutackPark
closed
2 weeks ago
0
can not train using multi GPUs
#118
thangckt
closed
2 weeks ago
19
suggest disable tqdm
#117
thangckt
closed
3 weeks ago
3
docs: update torch version
#116
YutackPark
closed
3 weeks ago
0
v0.10.1
#112
YutackPark
closed
3 weeks ago
0
chore: update dependencies (PyG >= 2.5.0)
#110
YutackPark
closed
4 weeks ago
0
Broadcast statistics computed on dataset when using DDP
#107
YutackPark
opened
1 month ago
0
fix: make pre-filter work
#106
YutackPark
closed
1 month ago
0
fix: list chem inputs
#105
YutackPark
closed
1 month ago
0
error chemical spieces in ver 0.10.0
#104
thangckt
closed
1 month ago
2
add github workflows and error fixes
#103
YutackPark
closed
1 month ago
0
mismatch in tensor size
#102
thangckt
closed
1 month ago
12
[pre-commit.ci] pre-commit autoupdate
#101
pre-commit-ci[bot]
closed
1 month ago
0
add: Create pytests.yml
#100
YutackPark
closed
1 month ago
0
Pass the pre-loaded model when initialising the calculator, rather than loading the model inside the calculator.
#99
dembart
closed
1 month ago
1
v0.10.0
#98
YutackPark
closed
1 month ago
1
docs pypi post
#97
YutackPark
closed
2 months ago
0
New PyPI release
#96
janosh
closed
2 months ago
2
Update README.md
#95
YutackPark
closed
2 months ago
0
bugfix: hotfix for parallel
#94
YutackPark
closed
2 months ago
0
docs: stress output of lammps parallel is not correct yet
#93
YutackPark
closed
2 months ago
0
Support using OpenMPI to train model
#92
thangckt
closed
1 month ago
2
Running LAMMPS Simulations on CPUs Only
#91
ikuki-ikuki
opened
2 months ago
12
Get nan values during train
#90
thangckt
closed
3 weeks ago
4
Add options to access the `energy`, `force`, `stress` in ase supported format
#89
thangckt
closed
2 months ago
2
Prebuild dataset too large for RAM
#88
JonathanSchmidt1
opened
2 months ago
5
anyway to read energy, force and stress from extxyz?
#87
thangckt
closed
1 month ago
7
TODO list
#86
YutackPark
opened
2 months ago
3
v0.9.5
#85
YutackPark
closed
2 months ago
0
bugfix: overwrite conv denominator only if it is not found
#84
YutackPark
closed
2 months ago
0
ChildFailedError when continuing the fine-tune training based on MP pretrained model using 2 GPUs.
#83
turbosonics
closed
2 months ago
6
typo: pt > pth
#82
YutackPark
closed
2 months ago
0
Fix e3gnn_* issues: non-consecutive tag for serial, robust force, stress in hybrid, some bugs in parallel
#81
gasplant64
closed
2 months ago
0
docs: correct batch size of sevennet-0
#79
YutackPark
closed
2 months ago
0
Fix docs, correct SevenNet-0 batch size
#78
YutackPark
closed
2 months ago
0
Does SevenNet support to run parallel in ASE?
#77
thangckt
closed
2 months ago
1
[feature suggest] active learning for fine-tuning
#76
thangckt
opened
3 months ago
5
typo: sevenet->sevennet
#75
CompRhys
closed
3 months ago
0
docs: note for d3
#74
YutackPark
closed
3 months ago
0
Create a `py.typed` file
#73
Andrew-S-Rosen
closed
1 month ago
2
Add a `__version__` attribute
#72
Andrew-S-Rosen
closed
3 months ago
1
[WIP] Multimodal
#71
Jaesun0912
opened
3 months ago
3
Multimodal
#70
Jaesun0912
closed
3 months ago
0
sync dev
#69
YutackPark
closed
3 months ago
0
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