Alternatives and similar repositories for lumol

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

• chemfiles / chemfiles
  Library for reading and writing chemistry files
  ☆186Updated 3 months ago
• dftworks / dftworks
  ☆61Updated last week
• felipeZ / eigenvalues
  symmetric matrices algorithms to compute eigenvalue/eigenvector pairs
  ☆45Updated 3 years ago
• seatonullberg / velvet
  [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility
  ☆11Updated 2 years ago
• rapodaca / chemcore
  A cheminformatics toolkit for Rust.
  ☆77Updated 4 years ago
• chemfiles / chemfiles.rs
  Rust bindings to chemfiles
  ☆15Updated 2 months ago
• berquist / rchem
  Ab initio quantum chemistry in Rust from scratch
  ☆14Updated this week
• ValeevGroup / mpqc
  The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…
  ☆77Updated 2 years ago
• wesbarnett / libgmxcpp
  C++ toolkit for use in reading in and analyzing Gromacs files
  ☆12Updated 5 years ago
• hande-qmc / hande
  Open source stochastic quantum chemistry
  ☆79Updated last month
• metamolecular / balsa
  Reference implementation for the Balsa molecular line notation.
  ☆19Updated last year
• LCPQ / quantum_package
  Set of quantum chemistry programs and libraries
  ☆44Updated 5 years ago
• droundy / deft
  classical density-functional theory
  ☆32Updated 3 years ago
• votca / xtp
  GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…
  ☆29Updated 4 years ago
• douweschulte / pdbtbx
  A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
  ☆66Updated 5 months ago
• cctbx / cctbx_project
  Computational Crystallography Toolbox
  ☆275Updated this week
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆34Updated 2 months ago
• feos-org / feos
  FeOs - A Framework for Equations of State and Classical Density Functional Theory
  ☆173Updated last week
• chemfiles / cfiles
  Analysing trajectories with chemfiles
  ☆13Updated 3 years ago
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆50Updated 4 months ago
• ChemAI-Lab / molpipx
  ☆45Updated last week
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆178Updated last week
• davpoolechem / JuliaChem.jl
  A research-grade quantum chemistry program written in Julia
  ☆66Updated 4 years ago
• rpmuller / pyquante2
  Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
  ☆157Updated 2 weeks ago
• Mjolnir-MD / Mjolnir
  general purpose coarse-grained molecular dynamics simulation package
  ☆35Updated 2 years ago
• At0micBee / scilib
  A rust crate for mathematics and science
  ☆42Updated 2 years ago
• OpenMD / OpenMD
  Molecular Dynamics in the Open
  ☆85Updated 2 months ago
• evaleev / libint
  Libint: high-performance library for computing Gaussian integrals in quantum mechanics
  ☆258Updated last week
• rapodaca / purr
  Primitives for reading and writing the SMILES language in Rust.
  ☆26Updated 3 years ago
• RESTGroup / rstsr
  An n-dimensional rust tensor library
  ☆49Updated 2 months ago