SCM-NV / PLAMSLinks
Python Library for Automating Molecular Simulations
☆87Updated this week
Alternatives and similar repositories for PLAMS
Users that are interested in PLAMS are comparing it to the libraries listed below
Sorting:
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆153Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- ORCA Python Interface☆108Updated last week
- Molecular structure optimizer☆128Updated 3 years ago
- MDAnalysis wrapper around Packmol☆36Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- code for single-ended and double-ended molecular GSM☆64Updated last month
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆98Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆113Updated last week
- ☆86Updated 3 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆124Updated 5 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Light-weight tight-binding framework☆181Updated last month
- ☆92Updated 2 months ago
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆54Updated 3 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 2 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- ☆61Updated 6 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- ☆36Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- ☆54Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 7 months ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year