SCM-NV / PLAMS
Python Library for Automating Molecular Simulations
☆69Updated this week
Alternatives and similar repositories for PLAMS:
Users that are interested in PLAMS are comparing it to the libraries listed below
- This library tackles the construction and efficient execution of computational chemistry workflows☆46Updated last year
- Molecular structure optimizer☆115Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆82Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- ☆57Updated 3 months ago
- ☆62Updated 3 weeks ago
- code for single-ended and double-ended molecular GSM☆55Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- Light-weight tight-binding framework☆106Updated last week
- MLP training for molecular systems☆42Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆49Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- ☆34Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆71Updated 3 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆59Updated 9 months ago
- tmQM dataset files☆47Updated 6 months ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆83Updated this week
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆88Updated 4 months ago
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- ☆15Updated last month
- MDAnalysis wrapper around Packmol☆29Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆141Updated 5 months ago
- A collection of tools and databases for atomistic machine learning☆47Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago