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CompPhysVienna
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n2p2
n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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Segmentation Fault while using lammps
#104
vsumaria
closed
3 years ago
2
Feat/add stress
#103
DanielMarchand
opened
3 years ago
3
Training on stresses
#102
DanielMarchand
opened
3 years ago
6
New tool to check analytic vs. numeric forces
#101
singraber
closed
3 years ago
0
NaN RMSE - what could be the issue?
#100
vsumaria
closed
3 years ago
5
libnnptrain installation error
#99
vsumaria
closed
3 years ago
0
Element Names
#98
pschienbein
closed
3 years ago
2
n2p2 installation on Mac M1
#97
taidbui
closed
3 years ago
1
Implement and test sorted neighbor list
#96
singraber
opened
3 years ago
0
Complete coarse-graining/descriptor analysis documentation
#95
singraber
closed
3 years ago
0
NNP-scaling histogram
#94
xyttyxy
closed
3 years ago
2
Energy/force update counts change with MPI processes used
#93
xyttyxy
closed
3 years ago
3
Committee-NNP
#92
singraber
opened
3 years ago
7
Weighting different training data
#91
ps052537
opened
3 years ago
5
Error running latest lammps with the NN potential
#90
abhirup86
closed
3 years ago
2
Convert an xyz file into input.data file
#89
fireballpoint1
closed
3 years ago
4
Add Kokkos version with dependent Cabana implementation
#88
streeve
opened
3 years ago
2
How do I use fitted NN potential from RuNNer in lammps using n2p2?
#87
abhirup86
closed
3 years ago
4
Relation between "force_weight" and "short_force_fraction"
#86
moabe84
closed
3 years ago
1
Support for the latest LAMMPS Version
#85
jan-janssen
closed
3 years ago
2
Use build matrix in CI tests
#84
singraber
opened
3 years ago
0
Understanding the "short_force_error_threshold" keyword
#83
moabe84
closed
3 years ago
3
Building CabanaMD interface
#82
moabe84
closed
3 years ago
5
Global charge equilibration
#81
singraber
closed
3 years ago
1
[WIP] Q-HDNNP: Simplified "charge-aware" HDNNP
#80
singraber
opened
3 years ago
2
[WIP] Global charge equilibration
#79
singraber
closed
3 years ago
1
Restarting the training process
#78
moabe84
closed
3 years ago
2
4G-HDNNP Prediction and LAMMPS interface
#77
singraber
opened
3 years ago
1
where are the atoms giving EW
#76
hyharry
closed
3 years ago
4
[close] 4G-HDNNP prediction and LAMMPS interface
#75
singraber
closed
3 years ago
1
[WIP] Ewald summation in n2p2
#74
philippmisof
closed
3 years ago
0
Tool nnp-select puts out also the rejected cfgs
#73
singraber
closed
3 years ago
0
Cabana: SF group initialization
#72
streeve
closed
3 years ago
0
scale_symmetry_functions
#71
AmAuryCte
closed
3 years ago
1
Basic long-range NNP capabilities
#70
singraber
closed
3 years ago
1
Different results from different epochs
#69
moabe84
closed
3 years ago
2
Derivative of symmetries function
#68
orielkiss
closed
3 years ago
2
Improving the force RMSE
#67
moabe84
closed
3 years ago
2
New release of n2p2
#66
moabe84
closed
3 years ago
1
Add CabanaMD in CI tests
#65
singraber
opened
3 years ago
0
[WIP] Refactoring NeuralNetwork class
#64
singraber
opened
3 years ago
0
Automatic selection of fingerprints
#63
psn417
closed
3 years ago
1
Extrapolation problems
#62
moabe84
closed
3 years ago
9
[WIP] Parallel decoupled Kalman filter training
#61
singraber
opened
4 years ago
0
Typos in Element.h ??!!
#60
moabe84
closed
4 years ago
2
Wrapping coordinates in n2p2
#59
moabe84
closed
4 years ago
3
Finding similar data points
#58
moabe84
closed
3 years ago
7
More error metrics
#57
singraber
closed
4 years ago
1
Fixed bug in nnp-dist
#56
singraber
closed
4 years ago
0
[WIP] Polynomial symmetry functions
#55
singraber
closed
3 years ago
2
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