lumol-org / lumol
Universal extensible molecular simulation engine
☆195Updated last year
Alternatives and similar repositories for lumol:
Users that are interested in lumol are comparing it to the libraries listed below
- Library for reading and writing chemistry files☆171Updated this week
- ☆55Updated 8 months ago
- A cheminformatics toolkit for Rust.☆66Updated 3 years ago
- symmetric matrices algorithms to compute eigenvalue/eigenvector pairs☆43Updated 2 years ago
- Rust bindings to chemfiles☆14Updated last year
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆68Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆124Updated this week
- Numerical integration grid for molecules.☆49Updated 4 months ago
- Ab initio quantum chemistry in Rust from scratch☆12Updated this week
- MolMod is a collection of molecular modelling tools for python.☆58Updated last year
- classical density-functional theory☆32Updated 2 years ago
- A hierarchical, component based molecule builder☆184Updated this week
- Open source stochastic quantum chemistry☆74Updated last month
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆179Updated last month
- Analysing trajectories with chemfiles☆13Updated 2 years ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆153Updated 11 months ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆70Updated 4 months ago
- molecular point group symmetry lib☆79Updated 6 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆95Updated 3 weeks ago
- A Schema for Quantum Chemistry☆97Updated 2 years ago
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago
- Systematic force field optimization.☆149Updated 3 months ago
- A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models☆48Updated 3 months ago
- Brilliantly Advanced General Electronic-structure Library☆102Updated 10 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆20Updated 10 months ago
- An API for the Polarizable Continuum Model☆33Updated last year
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆31Updated 2 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated last month
- Geometry optimization code that includes the TRIC coordinate system☆171Updated last month