Commits · 493b53bc70bb19a0e3a4a3e897e65f343e0e9b82 · MolDyn / lib4neuro

Nov 11, 2019
- commit before merge · 493b53bc
  kra568 authored 5 years ago
  
  493b53bc
Nov 06, 2019

[ENH] fixed compilation, utilization of Salomon modules, inclusion of PETSc... · 8fd1444d

kra568 authored 5 years ago

[ENH] fixed compilation, utilization of Salomon modules, inclusion of PETSc framework in the parallel version of levenberg-marquardt algorithm, minor fixes of the acsf example and run scripts

8fd1444d

Sep 20, 2019
- [WIP] commit before merge · 8ba85123
  kra568 authored 5 years ago
  
  8ba85123
Sep 13, 2019
- [WIP] [FIX] Implementing Metropolis-Hastings method to optimize ACSFs' parameters. · 68ce6889
  Martin Beseda authored 5 years ago
  
  68ce6889
Sep 02, 2019
- [FIX] Added parameters check to ACSFNeuralNetwork. · 4cbeaab9
  Martin Beseda authored 5 years ago
  
  4cbeaab9
Aug 29, 2019
- [WIP] Looking for an optimal set of symmetry functions. · 45bb931c
  Martin Beseda authored 5 years ago
  
  45bb931c
Aug 28, 2019
- FIX: fixed ACSF network structure and the corresponding example · dba05b97
  kra568 authored 5 years ago
  
  dba05b97
- [FIX] [WIP] Added exception. Implementing ACSF neural network. · 72e8af43
  Martin Beseda authored 5 years ago
  
  72e8af43
Aug 27, 2019
- [WIP] Fixing ACSF NN constructor. · 569d5c90
  Martin Beseda authored 5 years ago
  
  569d5c90
Aug 20, 2019
- [ENH] [FIX] Implemented support for ACSF coordinates and automatic network... · ed451c64
  Martin Beseda authored 5 years ago
  
  [ENH] [FIX] Implemented support for ACSF coordinates and automatic network creation from XYZ molecule dataset.
  ed451c64