mcodev31 / libmsymLinks
molecular point group symmetry lib
☆85Updated 10 months ago
Alternatives and similar repositories for libmsym
Users that are interested in libmsym are comparing it to the libraries listed below
Sorting:
- A repository for quantum chemistry basis sets☆173Updated 4 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 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 month
- Many-body dispersion library☆55Updated 8 months ago
- ☆44Updated 3 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 4 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 4 months ago
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 4 months ago
- adcc: Seamlessly connect your program to ADC☆36Updated last week
- ☆58Updated last week
- Library first implementation of the D3 dispersion correction☆66Updated last month
- TREX I/O library☆51Updated this week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆109Updated this week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last month
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆43Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆79Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆189Updated last month
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆115Updated last week
- Molecular structure optimizer☆120Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 months ago
- I can't believe it's NonAbelian!☆23Updated 2 weeks ago
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- code for single-ended and double-ended molecular GSM☆58Updated last month
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated last month