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 last week
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆21Updated 2 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated last week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 4 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 11 months ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated last month
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆40Updated this week
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆23Updated last week
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated this week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆67Updated 2 months ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆25Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆46Updated 3 weeks ago
• deepmodeling / dpti
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
  ☆29Updated last week
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆60Updated this week
• bkoz37 / labutil
  Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling
  ☆16Updated 4 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 8 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated 2 months ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆54Updated this week
• BlauGroup / HiPRGen
  ☆25Updated 8 months ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆89Updated last month
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆24Updated 2 weeks ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated last week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 2 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆69Updated last week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆100Updated this week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆81Updated last year
• faccts / opi
  ORCA Python Interface
  ☆66Updated this week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated 2 weeks ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆39Updated this week