Alternatives and similar repositories for pyoz:

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

• libAtoms / pymatnest
  Nested Sampling code
  ☆31Updated 7 months ago
• harharkh / sb_desc
  Calculation of the spherical Bessel descriptors for machine learning potentials.
  ☆9Updated 5 years ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated last month
• elvissoares / PyDFTlj
  An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries
  ☆16Updated 6 months ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆26Updated 3 years ago
• m3g / Packmol.jl
  The future of Packmol
  ☆31Updated this week
• simongravelle / DOS-VACF-LAMMPS
  Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
  ☆16Updated 8 months ago
• lmhale99 / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆12Updated 2 weeks ago
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆18Updated 2 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 2 months ago
• ACEsuit / ACEpotentials.jl
  Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
  ☆55Updated last week
• openkim / kimpy
  Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.
  ☆16Updated last week
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆27Updated last month
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 2 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆23Updated 3 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆38Updated 2 weeks ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆21Updated 2 weeks ago
• lab-cosmo / SA-GPR
  ☆21Updated 5 years ago
• lan496 / crystal-symmetry-primer
  Primer of crystal symmetry and space group
  ☆14Updated 2 years ago
• mfherbst / julia-for-materials
  Material of the seminar "Julia for Materials Modelling"
  ☆30Updated last year
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆18Updated 4 years ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 8 months ago
• IlianPihlajamaa / ModeCouplingTheory.jl
  A generic and fast solver of mode-coupling theory-like integrodifferential equations
  ☆18Updated last month
• openkim / libdescriptor
  Auto-differentiated descriptors using Enzyme
  ☆12Updated 3 weeks ago
• coudertlab / CrystalNets.jl
  A julia package for the manipulation of crystal net representations and topology
  ☆44Updated this week
• lab-cosmo / nice
  ☆12Updated last year
• spglib / spgrep
  On-the-fly generator of space-group irreducible representations
  ☆49Updated this week
• virtualzx-nad / pypackmol
  Python wrapper for packmol molecule packing program
  ☆11Updated 9 years ago
• sirmarcel / glp
  tools for graph-based machine-learning potentials in jax
  ☆24Updated last year