issues
search
MDIL-SNU
/
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
105
stars
13
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
New PyPI release
#96
janosh
opened
6 hours ago
1
Update README.md
#95
YutackPark
closed
1 day ago
0
bugfix: hotfix for parallel
#94
YutackPark
closed
1 day ago
0
docs: stress output of lammps parallel is not correct yet
#93
YutackPark
closed
1 day ago
0
Support using OpenMPI to train model
#92
thangckt
opened
1 day ago
1
Running LAMMPS Simulations on CPUs Only
#91
ikuki-ikuki
opened
2 days ago
10
Get nan values during train
#90
thangckt
opened
3 days ago
4
Add options to access the `energy`, `force`, `stress` in ase supported format
#89
thangckt
closed
1 day ago
2
Prebuild dataset too large for RAM
#88
JonathanSchmidt1
opened
4 days ago
5
anyway to read energy, force and stress from extxyz?
#87
thangckt
opened
4 days ago
6
TODO list
#86
YutackPark
opened
1 week ago
2
v0.9.5
#85
YutackPark
closed
1 week ago
0
bugfix: overwrite conv denominator only if it is not found
#84
YutackPark
closed
1 week ago
0
ChildFailedError when continuing the fine-tune training based on MP pretrained model using 2 GPUs.
#83
turbosonics
closed
1 week ago
6
typo: pt > pth
#82
YutackPark
closed
2 weeks ago
0
Fix e3gnn_* issues: non-consecutive tag for serial, robust force, stress in hybrid, some bugs in parallel
#81
gasplant64
closed
20 hours ago
0
docs: correct batch size of sevennet-0
#79
YutackPark
closed
2 weeks ago
0
Fix docs, correct SevenNet-0 batch size
#78
YutackPark
closed
2 weeks ago
0
Does SevenNet support to run parallel in ASE?
#77
thangckt
closed
3 weeks ago
1
[feature suggest] active learning for fine-tuning
#76
thangckt
opened
3 weeks ago
3
typo: sevenet->sevennet
#75
CompRhys
closed
3 weeks ago
0
docs: note for d3
#74
YutackPark
closed
4 weeks ago
0
Create a `py.typed` file
#73
Andrew-S-Rosen
opened
1 month ago
2
Add a `__version__` attribute
#72
Andrew-S-Rosen
closed
4 weeks ago
1
[WIP] Multimodal
#71
Jaesun0912
opened
1 month ago
2
Multimodal
#70
Jaesun0912
closed
1 month ago
0
sync dev
#69
YutackPark
closed
1 month ago
0
Add D3 pair style for LAMMPS
#64
dambi3613
closed
1 month ago
0
Multi-GPU training crash: Rendezvous Timeout Error
#63
turbosonics
closed
4 weeks ago
1
Issues related to data preprocessing of datasets
#61
zzutao
opened
1 month ago
4
docs: refine fine-tuning related sentences
#60
YutackPark
closed
1 month ago
0
sync changes to dev
#59
YutackPark
closed
1 month ago
0
Fix typos and add `codespell` pre-commit hook
#58
janosh
closed
1 month ago
1
docs: note MAE error
#57
YutackPark
closed
1 month ago
0
speed up inference just by torch
#55
heyfavour
closed
1 month ago
1
Question about pressure & memory or GPU per number of atoms and others
#54
turbosonics
closed
1 month ago
1
v0.9.3
#53
YutackPark
closed
1 month ago
0
Publish to PyPI
#52
janosh
closed
1 month ago
1
LAMMPS-SevenNet build error
#51
turbosonics
closed
1 month ago
4
chore: sync
#50
YutackPark
closed
2 months ago
0
Ver 0.9.2, update: SevenNet-0 (11July2024) + refactor
#49
YutackPark
closed
2 months ago
0
docs: update citation
#48
YutackPark
closed
3 months ago
0
feature: torchscript can be used with calculator, atomic energy
#47
YutackPark
closed
3 months ago
0
feature, docs: parallel MD without cuda-aware MPI + patch_lammps.sh
#46
YutackPark
closed
3 months ago
0
docs: update citation to published version, note for parallel MD
#45
YutackPark
closed
3 months ago
0
bugfix & refactor: spherical harmonics normalize=True
#44
YutackPark
closed
3 months ago
0
bugfix: lmax node
#43
YutackPark
closed
4 months ago
0
bugfix: circular import
#42
YutackPark
closed
4 months ago
0
feature: mace style interaction layer
#41
YutackPark
closed
4 months ago
0
chore: typo
#40
YutackPark
closed
4 months ago
0
Next