Alternatives and similar repositories for coxeter

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

• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated 3 weeks ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated last week
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆37Updated 8 months ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 3 months ago
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆32Updated 9 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆44Updated 3 weeks ago
• libAtoms / workflow
  python workflow toolkit
  ☆39Updated 3 months ago
• sirmarcel / glp
  tools for graph-based machine-learning potentials in jax
  ☆24Updated last year
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆32Updated 2 years ago
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 2 weeks ago
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆52Updated this week
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated 3 weeks ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆36Updated 11 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last year
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆23Updated 2 months ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 4 months ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆36Updated 2 weeks ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆32Updated this week
• m3g / Packmol.jl
  The future of Packmol
  ☆34Updated 3 weeks ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆18Updated 7 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆47Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆49Updated 8 months ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆23Updated last month
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆39Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆37Updated 2 weeks ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 4 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆46Updated 6 months ago