MolSSI / QCSchemaLinks
A Schema for Quantum Chemistry
☆99Updated 2 years ago
Alternatives and similar repositories for QCSchema
Users that are interested in QCSchema are comparing it to the libraries listed below
Sorting:
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆167Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆184Updated 3 weeks ago
- Molecular structure optimizer☆125Updated 2 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆185Updated 3 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 2 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆133Updated last week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 6 months ago
- ☆44Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆117Updated this 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 3 months ago
- A distributed compute and database platform for quantum chemistry.☆154Updated this week
- Parallel implementation of the Effective Fragment Potential Method☆25Updated 3 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 6 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.☆56Updated last month
- A repository for quantum chemistry basis sets☆181Updated last month
- code for single-ended and double-ended molecular GSM☆62Updated 3 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated last month
- Light-weight tight-binding framework☆156Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Systematic force field optimization.☆151Updated 8 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆100Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated 2 weeks ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69Updated 4 years ago
- Library first implementation of the D3 dispersion correction☆68Updated 3 months ago
- Many-body dispersion library☆56Updated 10 months ago