CompPhysVienna/n2p2

Issues

• Question about #use_old_weights_short

  #204 opened 3 months ago by QASIM192
  1

• difficulty to compile interface to LAMMPS (version 3 Nov 2022)

  #181 opened 2 years ago by afalaize
  4

• installation problem

  #176 opened 2 years ago by Drawthe
  3

• any information about #use_old_weights_short

  #203 opened 3 months ago by QASIM192
  0

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

  #202 opened 7 months ago by DongCG
  1

• Make error: multiple target patterns. Stop

  #201 opened 8 months ago by ProodjePindakaas
  0

• N2P2 Checkpointing

  #200 opened 9 months ago by absrocks
  0

• ASE LAMMPSrun with lammps-nnp binary

  #197 opened 10 months ago by TomaSusi
  7

• Negative Memory values in the "Estimated Memory Usage For Training" section

  #199 opened 9 months ago by byomkesh13
  0

• Regarding input.data

  #198 opened 10 months ago by 1997sankha
  0

• Can LAMMPS run Weighted symmetry function trained MD? It is not support on CP2K.

  #196 opened a year ago by wangjiuning123
  0

• Issues in linking with the GSL CBLAS library

  #195 opened a year ago by gkaf89
  0

• How to specify the test set instead of random split

  #194 opened a year ago by phys-chem
  0

• extraction of derivative of hidden layers w.r.t symmetry function

  #193 opened a year ago by shubhamdongriyal
  0

• nnp-comp2 select

  #192 opened 2 years ago by akshay818
  0

• Extrapolation warning occurs when using my NNP in interface-LAMMPS.

  #189 opened 2 years ago by ANCHENMA
  3

• n2p2, The nnp potential of three elements ( eg : Cu, S, C ), can be used in MD simulations of two elements ?(eg: Cu2S)

  #190 opened 2 years ago by YK-KK
  1

• LAMMPS NNP Interface

  #191 opened 2 years ago by Peterkinaj
  0

• Data set normalization

  #186 opened 2 years ago by msa9822
  0

• Include an "inner cutoff" that suppresses the symmetry function values at short distances.

  #184 opened 2 years ago by xyttyxy
  0

• Compute Stress n2p2/lammps interface

  #183 opened 2 years ago by Matheus-Novoa
  0

• Problem with using n2p2 trained network in cp2k

  #179 opened 2 years ago by kjaj98
  1

• Cannot declare multiple elements

  #182 opened 2 years ago by daniel-sintef
  0

• N2P2/Lammps interface for performing 4G-HDNNP MD simulations.

  #180 opened 2 years ago by ANCHENMA
  2

• Excessive time spent on MPI Bcast in nnp-train

  #177 opened 2 years ago by mikejwaters
  1

• Training on data with very low (<0.05 eV/A) forces - large force errors

  #178 opened 2 years ago by vsumaria
  0

• nnp-predict

  #174 opened 2 years ago by ZengZezhu
  2

• LAMMPS NNP interface on macOS

  #173 opened 2 years ago by TomaSusi
  1

• Angular Symmetry Functions

  #172 opened 2 years ago by Matheus-Novoa
  0

• Compute stress/atom in lammps interface

  #170 opened 2 years ago by Matheus-Novoa
  0

• Training stops suddenly

  #171 opened 2 years ago by yuki731
  0

• Can't build nnp-train: /bin/ld: ../../lib/libnnptrain.a(KalmanFilter.o): undefined reference to symbol 'dtrsm_'

  #169 opened 2 years ago by LucyRoseE
  0

• undefined reference to `nnp::Log::registerCFilePointer(_IO_FILE** const&)' while building with lammps

  #168 opened 2 years ago by fireballpoint1
  0

• Difference between nnp-comp2 and lammps interface predictions

  #165 opened 3 years ago by Matheus-Novoa
  0

• nnp-atomenv usage?

  #167 opened 3 years ago by mikejwaters
  0

• Training without Potential Energies

  #162 opened 3 years ago by ThorrenKirschbaum
  0

• On the convergence of nnp training

  #166 opened 3 years ago by okunoyukihiro2
  0

• NAN values in the weights.XXX.data file when NNP training

  #164 opened 3 years ago by zhenming-xu
  0

• FEP calculations with Lammps/N2P2

  #163 opened 3 years ago by moabe84
  0

• I would like to know about milestone for LAMMPS kokkos version

  #160 opened 3 years ago by jimmylegendary
  1

• nnp-comp2 usage

  #158 opened 3 years ago by Matheus-Novoa
  6

• learning-curve.out file statistics

  #161 opened 3 years ago by Matheus-Novoa
  0

• Can N2P2 now use the long range interactions in lammps?

  #155 opened 3 years ago by yugang-hello
  2

• example not working issue

  #157 opened 3 years ago by bkimkim
  1

• Training and test results are too large at 0th epoch

  #156 opened 3 years ago by otayfuroglu
  2

• Ethylbenzene potential

  #154 opened 3 years ago by Matheus-Novoa
  1

• Kalman Filter Optimizer

  #151 opened 3 years ago by moabe84
  1

• Symmetry functions with different cutoffs

  #153 opened 3 years ago by Matheus-Novoa
  3

• How do I check if n2p2 is installed correctly?

  #152 opened 3 years ago by omorrison1
  3

• Problems using RuNNer potential in Lammps MD

  #150 opened 3 years ago by Matheus-Novoa
  3