Alternatives and similar repositories for maggma

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

• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆24Updated 2 years ago
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆59Updated last week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆52Updated this week
• materialsproject / pymatgen-io-validation
  Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…
  ☆13Updated this week
• libAtoms / workflow
  python workflow toolkit
  ☆39Updated 3 months ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆36Updated 2 weeks ago
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆16Updated last year
• zhubonan / airsspy
  Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
  ☆18Updated last year
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆38Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆44Updated 3 weeks ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated 11 months ago
• orionarcher / pymatgen-io-openmm
  A Pymatgen IO module for setting up OpenMM simulations.
  ☆11Updated last year
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated 11 months ago
• BlauGroup / HiPRGen
  ☆25Updated 7 months ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 4 months ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆49Updated this week
• CederGroupHub / s4
  Solid-state synthesis science analyzer. Thermo, features, ML, and more.
  ☆24Updated 2 years ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆43Updated this week
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆54Updated 6 months ago
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆21Updated 3 weeks ago
• symfc / symfc
  Generate symmetrized force constants
  ☆21Updated this week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 8 months ago
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆34Updated 2 months ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆41Updated 5 months ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• tobacco-mofs / tobacco_1.0
  ☆17Updated 7 years ago
• MorrowChem / RingsStatisticsMatter.jl
  Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
  ☆12Updated last year
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆18Updated 7 months ago