leeping / geomeTRICLinks
Geometry optimization code that includes the TRIC coordinate system
☆180Updated 5 months ago
Alternatives and similar repositories for geomeTRIC
Users that are interested in geomeTRIC are comparing it to the libraries listed below
Sorting:
- Molecular structure optimizer☆122Updated 2 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆115Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆108Updated 8 months ago
- Light-weight tight-binding framework☆145Updated last month
- code for single-ended and double-ended molecular GSM☆58Updated last month
- 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
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆82Updated 2 weeks ago
- A repository for quantum chemistry basis sets☆176Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- Software Suite for Advanced General Ensemble Simulations☆88Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆130Updated this week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆112Updated last month
- Molecular Orbital PACkage☆147Updated last month
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- A Schema for Quantum Chemistry☆99Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 10 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆58Updated 4 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 5 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 5 months ago
- eChem: Jupyter book on theoretical chemistry☆107Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆190Updated this week
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆164Updated 2 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month
- 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
- Library first implementation of the D3 dispersion correction☆67Updated 2 months ago