Alternatives and similar repositories for GDPy

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

• zhangylch / REANN
  ☆62Updated 9 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆82Updated last week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 6 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆125Updated this week
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆40Updated last week
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆93Updated last year
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆88Updated this week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆104Updated last month
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated last week
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆60Updated 3 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆58Updated last month
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆40Updated this week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆67Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 6 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆117Updated 2 weeks ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆56Updated 3 years ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• tobacco-mofs / tobacco_3.0
  ☆61Updated 4 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• libAtoms / GAP
  ☆44Updated 5 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆49Updated this week
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆121Updated this week
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆108Updated 3 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 4 months ago