MolSSI-BSE / basis_set_exchangeLinks
A repository for quantum chemistry basis sets
☆172Updated 3 months ago
Alternatives and similar repositories for basis_set_exchange
Users that are interested in basis_set_exchange are comparing it to the libraries listed below
Sorting:
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 9 months ago
- i-PI: a universal force engine☆258Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 4 months ago
- Molecular structure optimizer☆118Updated 2 years ago
- n2p2 - A Neural Network Potential Package☆236Updated 2 months ago
- Molecular Orbital PACkage☆147Updated last week
- molecular point group symmetry lib☆85Updated 9 months ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆161Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆184Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆113Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆162Updated 2 weeks ago
- Tool to build force field input files for molecular simulation☆169Updated 3 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆96Updated 3 months ago
- Conversion tool for molecular simulations☆199Updated 11 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 3 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 2 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- Packmol - Initial configurations for molecular dynamics simulations☆273Updated 2 weeks ago
- MACE foundation models (MP, OMAT, Matpes)☆111Updated 2 months ago
- Python Cp2k interface☆95Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated last week
- ☆108Updated 2 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆108Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 11 months ago
- Solvation model for the plane wave DFT code VASP.☆150Updated 10 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 11 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆251Updated 2 weeks ago
- A Schema for Quantum Chemistry☆99Updated 2 years ago