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CederGroupHub
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chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://doi.org/10.1038/s42256-023-00716-3
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Fix `BatchedGraph.from_graphs` RuntimeError from mismatching dtypes
#95
janosh
closed
8 months ago
0
Add `@property` `n_params`
#94
janosh
closed
8 months ago
0
Energy error
#92
Yong-Q
closed
8 months ago
2
vasp OUTCAR
#91
Yong-Q
closed
8 months ago
1
[Feature Request]: How to get the relaxed structure
#88
Yong-Q
closed
8 months ago
0
Hashable edges
#87
janosh
closed
8 months ago
0
Add `CHGNet.version` property
#86
janosh
closed
8 months ago
3
`IndexError` on `predict_structure`
#85
Yong-Q
closed
8 months ago
8
How to run chgnet with initial charge
#83
mondalsou
closed
9 months ago
1
Periodic boundary conditions?
#82
shivang-22
closed
9 months ago
1
Loss spikes during training expected?
#81
guaguabujianle
closed
9 months ago
3
Remove MPS comment from README
#80
Andrew-S-Rosen
closed
9 months ago
0
Energy jump when bond_graph_len becomes zero
#79
PROA200
closed
9 months ago
4
Run `cibuildwheel` on Apple silicon to publish pre-compiled macOS ARM binaries
#78
janosh
closed
9 months ago
1
always report cov
#77
lbluque
closed
9 months ago
1
Bug in crystaltoolkit_relax_viewer.ipynb in examples
#76
exenGT
closed
9 months ago
2
units and format when compared with trajectories (ASE)
#75
bkmi
closed
9 months ago
1
parallel relaxation
#73
bkmi
closed
9 months ago
2
Drop Python 3.8 support
#72
janosh
closed
10 months ago
1
Publish pre-compiled wheels for all platforms to PyPI in release CI
#71
janosh
closed
10 months ago
4
Make repo citable
#70
janosh
closed
10 months ago
1
Fix `StructureData` inconsistent labels length error
#69
janosh
closed
10 months ago
2
Implement lattice transform to upper-triangular matrix for ASE Nose-Hoover thermostat
#68
tsihyoung
closed
10 months ago
5
1. Fix `taut` + `taup` units 2. Add missing time in NPT
#67
tsihyoung
closed
10 months ago
4
(Un-)directedEdge tests
#65
janosh
closed
10 months ago
1
Change `CrystalGraph.__repr__`
#63
janosh
closed
10 months ago
0
Fine tuning CHGNet with DFT energies and forces
#61
Atefeh-Yadegarifard
closed
10 months ago
1
Atomic charges questions
#60
Liaokang123456
closed
11 months ago
1
Add logging support of crystal feature vectors during relaxation and MD
#59
AegisIK
closed
11 months ago
1
Simplify `CHGNet.predict_graph()`
#58
janosh
closed
11 months ago
1
LAMMPS interface for CHGNet
#57
advancesoftcorp
opened
11 months ago
27
Limited speed boost when increasing `batch_size` in `model.predict_structure()`
#56
mwolinska
closed
11 months ago
10
Calculating the energy of element Cs
#55
Atefeh-Yadegarifard
closed
11 months ago
2
`PredTask` add `atom_fea` and `crystal_fea`
#54
janosh
closed
11 months ago
1
Add barebones test for `cuda_devices_sorted_by_free_mem`
#53
janosh
closed
11 months ago
1
Small edits to graph converter code
#52
lbluque
closed
11 months ago
0
Solved final memory leak in fast converter
#51
AegisIK
closed
12 months ago
0
Added garbage collection cyclic references turnoff for fast graph converter
#50
AegisIK
closed
12 months ago
0
Add `CHGNet.todict` method needed for ASE JSON serialization
#49
janosh
closed
1 year ago
1
Does `CHGNetCalculator` work with ASE
#48
Asif-Iqbal-Bhatti
closed
1 year ago
1
Way to extract final total energy and final structure from the result
#47
M9JS
closed
1 year ago
3
Use `MaterialsProject2020Compatibility` to correct final energy in `fine_tuning.ipynb`
#46
janosh
closed
12 months ago
1
Use `MaterialsProject2020Compatibility(check_potcar=False)` in `fine_tuning.ipynb`
#45
janosh
closed
12 months ago
1
FIXED MEMORY LEAK in fast graph converter. Also cleaned up unneeded code.
#44
AegisIK
closed
1 year ago
0
Fix `ruff` `PERF203` + `PERF401` violations
#43
janosh
closed
1 year ago
1
More descriptive names for single-letter variables
#42
janosh
closed
1 year ago
2
Fix `ValueError: ndarray is not C-contiguous` CI errors
#41
janosh
closed
1 year ago
0
2.4x avg speedup on PMG struct to CHGNET graph conversion
#40
AegisIK
closed
1 year ago
0
API Docs
#39
janosh
closed
1 year ago
0
Failed to use cuda
#38
M9JS
closed
1 year ago
7
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