MolSSI / QCEngineLinks
Quantum chemistry program executor and IO standardizer (QCSchema).
☆192Updated last month
Alternatives and similar repositories for QCEngine
Users that are interested in QCEngine are comparing it to the libraries listed below
Sorting:
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆176Updated 2 months ago
- A Schema for Quantum Chemistry☆103Updated 3 years ago
- A distributed compute and database platform for quantum chemistry.☆158Updated last month
- Molecular structure optimizer☆127Updated 2 years ago
- Geometry optimization code that includes the TRIC coordinate system☆193Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- Molecular Orbital PACkage☆162Updated last week
- A package for atom-typing as well as applying and disseminating forcefields☆137Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆125Updated last week
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- automated reaction profile generation☆194Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆121Updated 2 months ago
- Light-weight tight-binding framework☆172Updated this week
- Library first implementation of the D3 dispersion correction☆75Updated 3 months ago
- A repository for quantum chemistry basis sets☆185Updated 3 weeks 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 6 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆95Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆95Updated last month
- ☆48Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆178Updated 4 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆110Updated this week
- ☆86Updated 2 months ago
- eChem: Jupyter book on theoretical chemistry☆110Updated last month
- ORCA Python Interface☆104Updated last week
- Systematic force field optimization.☆155Updated last year
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆191Updated 3 weeks ago
- Tinker: Software Tools for Molecular Design☆155Updated 2 weeks ago