Alternatives and similar repositories for GASpy

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

• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• ulissigroup / vasp-interactive
  ☆68Updated 2 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆79Updated 2 weeks ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆38Updated this week
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆67Updated last week
• MarsalekGroup / aml
  A... M... L...
  ☆48Updated 3 years ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆94Updated 2 weeks ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• zhangylch / REANN
  ☆59Updated 5 months ago
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆53Updated 2 weeks ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆88Updated 2 weeks ago
• libAtoms / GAP
  ☆41Updated last month
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 2 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 3 years ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• tobacco-mofs / tobacco_3.0
  ☆54Updated 4 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• SINGROUP / SOAPLite
  Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
  ☆45Updated 5 years ago
• computron / pymatgen_tutorials
  Tutorials for using the pymatgen library
  ☆48Updated last week
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆49Updated this week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆30Updated 2 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆61Updated 9 months ago
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆87Updated last year
• jrschmidt2 / micki
  Object-oriented microkinetic modeling package using ASE
  ☆21Updated 2 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 9 months ago
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆41Updated 2 years ago
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆57Updated last year
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆97Updated 7 months ago