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 2 months ago
• dftworks / dftworks
  ☆61Updated 2 months ago
• felipeZ / eigenvalues
  symmetric matrices algorithms to compute eigenvalue/eigenvector pairs
  ☆45Updated 3 years ago
• rapodaca / chemcore
  A cheminformatics toolkit for Rust.
  ☆77Updated 4 years ago
• seatonullberg / velvet
  [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility
  ☆11Updated 2 years ago
• chemfiles / chemfiles.rs
  Rust bindings to chemfiles
  ☆15Updated 2 months ago
• feos-org / feos
  FeOs - A Framework for Equations of State and Classical Density Functional Theory
  ☆171Updated last week
• berquist / rchem
  Ab initio quantum chemistry in Rust from scratch
  ☆13Updated last week
• metamolecular / balsa
  Reference implementation for the Balsa molecular line notation.
  ☆19Updated last year
• chemfiles / cfiles
  Analysing trajectories with chemfiles
  ☆13Updated 2 years ago
• 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
• droundy / deft
  classical density-functional theory
  ☆32Updated 3 years ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆34Updated last month
• At0micBee / scilib
  A rust crate for mathematics and science
  ☆41Updated 2 years ago
• Mjolnir-MD / Mjolnir
  general purpose coarse-grained molecular dynamics simulation package
  ☆35Updated 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
  ☆76Updated last week
• RESTGroup / rstsr
  An n-dimensional rust tensor library
  ☆49Updated last month
• davpoolechem / JuliaChem.jl
  A research-grade quantum chemistry program written in Julia
  ☆66Updated 4 years ago
• ChemAI-Lab / molpipx
  ☆44Updated 2 months ago
• mlund / faunus
  A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
  ☆73Updated 3 months 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.
  ☆156Updated last year
• LCPQ / quantum_package
  Set of quantum chemistry programs and libraries
  ☆44Updated 5 years ago
• douweschulte / pdbtbx
  A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
  ☆66Updated 4 months ago
• Luthaf / wigners
  Calculation of Wigner symbols and related constants
  ☆11Updated 7 months ago
• bempp / kifmm
  Fast Multipole Methods in Rust
  ☆21Updated 3 weeks ago
• cctbx / cctbx_project
  Computational Crystallography Toolbox
  ☆272Updated this week
• i-pi / i-pi-archive
  A Universal Force Engine
  ☆36Updated 7 years ago
• MolSSI / MIRP
  MolSSI Integral Reference Project
  ☆26Updated 4 years ago
• wesbarnett / MolecularDynamics.jl
  Julia utilities for reading in and analyzing Gromacs simulation results
  ☆17Updated 5 years ago