Alternatives and similar repositories for mdcraft

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

• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated this week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated last week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆68Updated 3 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated this week
• BlauGroup / HiPRGen
  ☆26Updated 9 months ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆62Updated this week
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆38Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆47Updated 2 months ago
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆21Updated 3 months ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆26Updated last week
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 6 months ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 2 weeks ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆58Updated this week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆72Updated 2 weeks ago
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆40Updated last week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 9 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated last month
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 10 months ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆29Updated this week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 3 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆62Updated this week
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆23Updated last week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated last week
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆53Updated last week
• materialsproject / jobflow
  jobflow is a library for writing computational workflows.
  ☆105Updated last week
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆33Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 3 months ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆45Updated 5 years ago