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
  ☆185Updated 3 months ago
• dftworks / dftworks
  ☆59Updated this week
• felipeZ / eigenvalues
  symmetric matrices algorithms to compute eigenvalue/eigenvector pairs
  ☆43Updated 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.
  ☆73Updated 4 years ago
• chemfiles / chemfiles.rs
  Rust bindings to chemfiles
  ☆14Updated last year
• berquist / rchem
  Ab initio quantum chemistry in Rust from scratch
  ☆13Updated last week
• feos-org / feos
  FeOs - A Framework for Equations of State and Classical Density Functional Theory
  ☆157Updated this week
• cctbx / cctbx_project
  Computational Crystallography Toolbox
  ☆264Updated this week
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆134Updated last week
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆173Updated last month
• mosdef-hub / mbuild
  A hierarchical, component based molecule builder
  ☆199Updated last week
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 8 months ago
• ValeevGroup / mpqc
  The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…
  ☆74Updated 2 years ago
• mlund / faunus
  A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
  ☆73Updated 2 weeks 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.
  ☆155Updated last year
• OpenMD / OpenMD
  Molecular Dynamics in the Open
  ☆83Updated 3 weeks ago
• chemfiles / cfiles
  Analysing trajectories with chemfiles
  ☆13Updated 2 years ago
• evaleev / libint
  Libint: high-performance library for computing Gaussian integrals in quantum mechanics
  ☆251Updated 2 months ago
• nutjunkie / IQmol
  IQmol is an open source molecular editor and visualization package
  ☆106Updated 2 years ago
• Mjolnir-MD / Mjolnir
  general purpose coarse-grained molecular dynamics simulation package
  ☆34Updated 2 years ago
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆187Updated 2 months ago
• hande-qmc / hande
  Open source stochastic quantum chemistry
  ☆76Updated 2 months ago
• Eigenstate / vmd-python
  Installable VMD as a python module
  ☆146Updated 3 months ago
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆100Updated 2 years ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆99Updated 7 months ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆196Updated 2 weeks ago
• mcodev31 / libmsym
  molecular point group symmetry lib
  ☆88Updated last year
• wesbarnett / libgmxcpp
  C++ toolkit for use in reading in and analyzing Gromacs files
  ☆11Updated 5 years ago
• douweschulte / pdbtbx
  A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
  ☆62Updated last month