leeping / geomeTRICLinks
Geometry optimization code that includes the TRIC coordinate system
☆185Updated this week
Alternatives and similar repositories for geomeTRIC
Users that are interested in geomeTRIC are comparing it to the libraries listed below
Sorting:
- Molecular structure optimizer☆125Updated 2 years ago
- Light-weight tight-binding framework☆157Updated last month
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆113Updated 10 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆133Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 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…☆73Updated 3 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆118Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 3 months ago
- A Schema for Quantum Chemistry☆100Updated 2 years ago
- Molecular Orbital PACkage☆153Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆102Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆84Updated 2 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- A repository for quantum chemistry basis sets☆183Updated last month
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 7 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
- code for single-ended and double-ended molecular GSM☆62Updated last month
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆169Updated 2 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 7 months ago
- ☆44Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- Thermal and photochemical reaction path optimization and discovery☆69Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆74Updated 3 months ago
- Library first implementation of the D3 dispersion correction☆70Updated 2 weeks ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- IQmol is an open source molecular editor and visualization package☆106Updated 2 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago