issues
search
uf3
/
uf3
UF3: a python library for generating ultra-fast interatomic potentials
Apache License 2.0
57
stars
20
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
initial implementation of saving gram and subsequent training
#115
michaelmacisaac
opened
2 weeks ago
6
Fixed the doi link readme.rst
#114
monk-04
closed
3 weeks ago
1
UF3 Lammps code update, script fix and documentation update
#113
monk-04
opened
2 months ago
0
Update readme.rst
#112
monk-04
closed
2 months ago
0
fixes uf3/uf3#108
#111
monk-04
closed
2 months ago
2
improve compatibility of UFCalculator with ASE
#110
sunghjung3
closed
1 day ago
7
Computation terminated due to insufficient memory
#109
gswylq
closed
3 months ago
6
Improper checking of cutoff conditions in LAMMPS interface
#108
sxie22
closed
2 months ago
2
Add regularizers to model.json file
#107
samdong2101
opened
6 months ago
0
Regularizers in json
#106
samdong2101
closed
6 months ago
1
Updates to Lammps implementation
#105
monk-04
closed
2 months ago
0
Write hyperparameters to json file
#104
samdong2101
opened
6 months ago
3
Fixing incompatibility issue with LAMMPS-2Aug2023
#103
monk-04
closed
6 months ago
4
LAMMPS Incompatabilty (MARCH 2023)
#102
JasonGibsonUfl
closed
6 months ago
2
New LAMMPS input format produces incorrect file readings
#101
henk789
closed
6 months ago
11
Uf3mag
#100
Meow7Meow7
closed
2 weeks ago
1
Uf3mag
#99
monk-04
closed
6 months ago
0
Update reference to first UF3 paper (npj computational materials).
#98
sxie22
opened
7 months ago
2
Update setup.py
#97
JasonGibsonUfl
closed
7 months ago
1
Lammps UF3 bug fix
#96
monk-04
closed
6 months ago
0
Regulariztion bugfix
#95
sunghjung3
closed
6 months ago
3
Singlepoint training
#94
sunghjung3
closed
6 months ago
0
fix loss function weights and regularizer bug (redo)
#93
sunghjung3
closed
7 months ago
3
Revert "fix loss function weights and regularizer bug"
#92
sxie22
closed
7 months ago
4
Merging master to dev
#91
monk-04
closed
7 months ago
0
Added uniform/non-unifrom feature to UF3 LAMMPS
#90
monk-04
closed
7 months ago
4
Because of numerical precision, knots produced for different cutoffs with same knot spacing are not equal
#89
monk-04
closed
6 months ago
2
Update uf3_pair_bspline.cpp
#88
monk-04
closed
8 months ago
1
No return statement for memory_usage() of uf3_pair_bspline.cpp
#87
monk-04
closed
8 months ago
1
Added drop_columns feature; usefull for optimizing cutoffs
#86
monk-04
closed
6 months ago
6
fix loss function weights and regularizer bug
#85
sunghjung3
closed
7 months ago
2
Merge element_ordering to `develop`
#84
sunghjung3
closed
4 months ago
0
Merge Symmetry_updates to `develop`
#83
sunghjung3
closed
7 months ago
3
Merge singlepoint_training into master
#82
sunghjung3
closed
7 months ago
1
Merge code_documentation branch to master
#81
sunghjung3
closed
7 months ago
0
Predictable element and interaction tuple ordering (part 2)
#80
sunghjung3
closed
8 months ago
0
Code changes in LAMMPS implementation to fix the 3B symmetry
#79
monk-04
closed
8 months ago
1
BSplineBasis r_cut fix
#78
sunghjung3
closed
8 months ago
0
More easier-to-read generate_triplets() after switch to atomic number sorting
#77
sunghjung3
closed
8 months ago
0
Minor documentation fix
#76
sunghjung3
closed
8 months ago
0
Fix to elusive bug in singlepoint training.
#75
sunghjung3
closed
8 months ago
0
Predictable element and interaction tuple ordering (part 1)
#74
sunghjung3
closed
8 months ago
1
generate_triplets() bug fix (pull request #61) not guaranteed to work properly
#73
sunghjung3
closed
6 months ago
4
Doc fixes
#72
sunghjung3
closed
8 months ago
2
Update singlepoint_training from master
#71
monk-04
closed
8 months ago
0
Update element_ordering from master
#70
monk-04
closed
8 months ago
0
UFcalculator energies and energy calculated directly from features don't match
#69
monk-04
opened
8 months ago
3
Symmetry updates
#68
monk-04
closed
8 months ago
3
Added unit test to check the representation
#67
monk-04
closed
8 months ago
1
Symmetry updates
#66
JasonGibsonUfl
closed
8 months ago
4
Next