SCM-NV / PLAMS
Python Library for Automating Molecular Simulations
☆73Updated last week
Alternatives and similar repositories for PLAMS:
Users that are interested in PLAMS are comparing it to the libraries listed below
- Molecular structure optimizer☆117Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆51Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- tmQM dataset files☆52Updated last month
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆60Updated 8 months ago
- ☆16Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆143Updated 7 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆74Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆68Updated this week
- ☆58Updated last week
- MDAnalysis wrapper around Packmol☆31Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆94Updated 6 months ago
- ☆67Updated 2 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 9 months ago
- ☆63Updated 4 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆49Updated 8 months ago
- ☆84Updated 7 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- AI-enhanced computational chemistry☆79Updated 3 weeks ago
- eChem: Jupyter book on theoretical chemistry☆98Updated last week
- MLP training for molecular systems☆46Updated 2 weeks ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 4 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago