MolSSI-BSE / basis_set_exchangeLinks
A repository for quantum chemistry basis sets
☆176Updated 4 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:
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆165Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 5 months ago
- i-PI: a universal force engine☆265Updated 2 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆115Updated 3 weeks ago
- Molecular structure optimizer☆122Updated 2 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 5 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆190Updated this week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- n2p2 - A Neural Network Potential Package☆236Updated 3 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆82Updated 2 weeks ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 5 months ago
- 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 month
- Molecular Orbital PACkage☆147Updated last month
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆164Updated 2 weeks ago
- ☆44Updated this week
- Tool to build force field input files for molecular simulation☆172Updated 4 months ago
- IQmol is an open source molecular editor and visualization package☆102Updated 2 years ago
- Python Cp2k interface☆95Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆108Updated 8 months ago
- molecular point group symmetry lib☆87Updated 10 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆168Updated last week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 10 months ago
- A Schema for Quantum Chemistry☆99Updated 2 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆259Updated 2 weeks ago
- ☆108Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated last year
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆137Updated 3 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year