Alternatives and similar repositories for kMCpy:

Users that are interested in kMCpy are comparing it to the libraries listed below

• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆27Updated 11 months ago
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆22Updated 10 months ago
• i-pi / tutorials-schools
  ☆16Updated 3 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆25Updated last month
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• velocirobbie / make-graphitics
  ☆43Updated 4 years ago
• ulissigroup / Cleavage_Energy_Manuscript
  ☆10Updated 5 years ago
• kmcos / kmcos
  Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
  ☆20Updated last month
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• chkunkel / projection_viewer
  An interactive viewer
  ☆14Updated 4 years ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆32Updated 3 months ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆16Updated last year
• Iourarum / GOPY
  ☆27Updated 2 years ago
• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆13Updated 2 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆37Updated 2 weeks ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• yuanyue-liu-group / CP-VASP
  ☆37Updated 6 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆27Updated last month
• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆17Updated 6 months ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 7 years ago
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆12Updated 10 months ago
• by-student-2017 / lammps_education_reaxff_win
  ☆37Updated 2 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 7 months ago
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆18Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆36Updated this week
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆21Updated last month
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆55Updated 5 months ago
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆26Updated 7 months ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆28Updated last year