SCM-NV / PLAMSLinks
Python Library for Automating Molecular Simulations
☆86Updated this week
Alternatives and similar repositories for PLAMS
Users that are interested in PLAMS are comparing it to the libraries listed below
Sorting:
- Molecular structure optimizer☆128Updated 3 years ago
- ORCA Python Interface☆105Updated 3 weeks ago
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated last month
- MDAnalysis wrapper around Packmol☆35Updated 2 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated 2 weeks ago
- ☆86Updated 2 months ago
- Light-weight tight-binding framework☆177Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 2 weeks ago
- ☆92Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated last week
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆96Updated last month
- ☆61Updated 5 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.☆59Updated 5 months ago
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- eChem: Jupyter book on theoretical chemistry☆110Updated 2 months ago
- ☆36Updated last month
- A wrapper to run xtb inside Gaussian.☆24Updated 5 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated 2 months ago
- ☆54Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- ☆78Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆120Updated 4 months ago