CompPhysVienna n2p2 issues

CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package

https://compphysvienna.github.io/n2p2/

GNU General Public License v3.0

213 stars 81 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

A question about the command "nnp-prune sensitivity 0.5 max" in doc.

#202 DongCG opened 2 months ago
1
Make error: multiple target patterns. Stop

#201 ProodjePindakaas opened 3 months ago
0
N2P2 Checkpointing

#200 absrocks opened 4 months ago
0
Negative Memory values in the "Estimated Memory Usage For Training" section

#199 byomkesh13 opened 4 months ago
0
Regarding input.data

#198 1997sankha opened 5 months ago
0
ASE LAMMPSrun with lammps-nnp binary

#197 TomaSusi opened 5 months ago
7
Can LAMMPS run Weighted symmetry function trained MD? It is not support on CP2K.

#196 wangjiuning123 opened 6 months ago
0
Issues in linking with the GSL CBLAS library

#195 gkaf89 opened 8 months ago
0
How to specify the test set instead of random split

#194 phys-chem opened 9 months ago
0
extraction of derivative of hidden layers w.r.t symmetry function

#193 shubhamdongriyal opened 9 months ago
0
nnp-comp2 select

#192 akshay818 opened 1 year ago
0
LAMMPS NNP Interface

#191 Peterkinaj opened 1 year ago
0
n2p2, The nnp potential of three elements ( eg : Cu, S, C ), can be used in MD simulations of two elements ?(eg: Cu2S)

#190 YK-KK opened 1 year ago
1
Extrapolation warning occurs when using my NNP in interface-LAMMPS.

#189 ANCHENMA closed 1 year ago
3
Create up-to-date developer interface for LAMMPS

#188 singraber opened 1 year ago
0
[WIP] Implement additional structure and force weights in the loss function

#187 cschran opened 1 year ago
0
Data set normalization

#186 msa9822 opened 1 year ago
0
Implemented short-distance suppression of symmetry functions

#185 xyttyxy opened 1 year ago
1
Include an "inner cutoff" that suppresses the symmetry function values at short distances.

#184 xyttyxy opened 1 year ago
0
Compute Stress n2p2/lammps interface

#183 Matheus-Novoa opened 1 year ago
0
Cannot declare multiple elements

#182 daniel-sintef opened 1 year ago
0
difficulty to compile interface to LAMMPS (version 3 Nov 2022)

#181 afalaize opened 1 year ago
2
N2P2/Lammps interface for performing 4G-HDNNP MD simulations.

#180 ANCHENMA opened 1 year ago
2
Problem with using n2p2 trained network in cp2k

#179 kjaj98 closed 1 year ago
1
Training on data with very low (<0.05 eV/A) forces - large force errors

#178 vsumaria opened 1 year ago
0
Excessive time spent on MPI Bcast in nnp-train

#177 mikejwaters opened 1 year ago
1
installation problem

#176 Drawthe opened 1 year ago
2
Allow manual definition of test set

#175 singraber closed 1 year ago
1
nnp-predict

#174 ZengZezhu closed 1 year ago
2
LAMMPS NNP interface on macOS

#173 TomaSusi opened 1 year ago
1
Angular Symmetry Functions

#172 Matheus-Novoa opened 1 year ago
0
Training stops suddenly

#171 yuki731 opened 1 year ago
0
Compute stress/atom in lammps interface

#170 Matheus-Novoa opened 1 year ago
0
Can't build nnp-train: /bin/ld: ../../lib/libnnptrain.a(KalmanFilter.o): undefined reference to symbol 'dtrsm_'

#169 LucyRoseE opened 1 year ago
0
undefined reference to `nnp::Log::registerCFilePointer(_IO_FILE** const&)' while building with lammps

#168 fireballpoint1 opened 2 years ago
0
nnp-atomenv usage?

#167 mikejwaters opened 2 years ago
0
On the convergence of nnp training

#166 okunoyukihiro2 opened 2 years ago
0
Difference between nnp-comp2 and lammps interface predictions

#165 Matheus-Novoa closed 2 years ago
0
NAN values in the weights.XXX.data file when NNP training

#164 zhenming-xu opened 2 years ago
0
FEP calculations with Lammps/N2P2

#163 moabe84 opened 2 years ago
0
Training without Potential Energies

#162 ThorrenKirschbaum closed 2 years ago
0
learning-curve.out file statistics

#161 Matheus-Novoa opened 2 years ago
0
I would like to know about milestone for LAMMPS kokkos version

#160 jimmylegendary opened 2 years ago
1
New keyword "force_energy_ratio"

#159 singraber closed 2 years ago
0
nnp-comp2 usage

#158 Matheus-Novoa opened 2 years ago
6
example not working issue

#157 bkimkim opened 2 years ago
1
Training and test results are too large at 0th epoch

#156 otayfuroglu closed 2 years ago
2
Can N2P2 now use the long range interactions in lammps?

#155 yugang-hello closed 2 years ago
2
Ethylbenzene potential

#154 Matheus-Novoa opened 2 years ago
1
Symmetry functions with different cutoffs

#153 Matheus-Novoa closed 2 years ago
3