MolSSI / QCSchemaLinks
A Schema for Quantum Chemistry
☆101Updated 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.☆176Updated last month
- Geometry optimization code that includes the TRIC coordinate system☆190Updated last week
- Molecular structure optimizer☆127Updated 2 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆191Updated 2 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆135Updated last week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 9 months ago
- ☆48Updated this week
- A distributed compute and database platform for quantum chemistry.☆156Updated 2 weeks ago
- Library first implementation of the D3 dispersion correction☆73Updated 2 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…☆76Updated 5 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆123Updated 3 weeks ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Light-weight tight-binding framework☆170Updated 3 months 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
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 4 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆92Updated 2 weeks ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆58Updated 4 months ago
- IQmol is an open source molecular editor and visualization package☆106Updated 2 years ago
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated last week
- Python Library for Automating Molecular Simulations☆86Updated last week
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- ☆61Updated 4 months ago
- Systematic force field optimization.☆154Updated 11 months ago