Alternatives and similar repositories for SMACT

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

• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆121Updated this week
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆107Updated 3 years ago
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆122Updated this week
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆87Updated last year
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆80Updated this week
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆95Updated last month
• ulissigroup / GASpy
  ☆68Updated 4 years ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆99Updated this week
• JARVIS-Materials-Design / jarvis-tools-notebooks
  A Google-Colab Notebook Collection for Materials Design: https://jarvis.nist.gov/
  ☆91Updated this week
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆133Updated last week
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆225Updated last week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆148Updated last year
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆94Updated last week
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆95Updated this week
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆53Updated last week
• Materials-Consortia / OPTIMADE
  Specification of a common REST API for access to materials databases
  ☆91Updated this week
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆119Updated 3 months ago
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆194Updated this week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆131Updated last week
• SUNCAT-Center / catmap
  Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
  ☆105Updated 9 months ago
• materialsproject / mpmorph
  MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…
  ☆70Updated last year
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆49Updated this week
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆43Updated 7 months ago
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆146Updated last month
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆168Updated last week
• Andrew-S-Rosen / periodic_trends
  Python script to plot periodic trends as a heat map over the periodic table of elements
  ☆97Updated last year
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆62Updated 10 months ago
• WMD-group / hybrid-perovskites
  DFT optimised crystal structures of inorganic and hybrid halide perovskites
  ☆100Updated 5 years ago