Create, use, and analyze machine learning potentials within the many-body expansion framework.
☆10Sep 4, 2025Updated 6 months ago
Alternatives and similar repositories for mbGDML
Users that are interested in mbGDML are comparing it to the libraries listed below
Sorting:
- Examples for the freud library.☆14Mar 12, 2026Updated last week
- Matrix chat bot written in Rust☆15Jan 25, 2026Updated last month
- CRIPT Python SDK☆11May 29, 2024Updated last year
- CRIPT Python SDK☆11Apr 13, 2023Updated 2 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- A library to align rigid molecules and clusters☆12Mar 12, 2026Updated last week
- ☆21Nov 29, 2021Updated 4 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Mar 3, 2010Updated 16 years ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 2 years ago
- ☆29Aug 14, 2022Updated 3 years ago
- A variation of gridfinity to allow half-unit in baseplate and bins in OpenSCAD☆13Jul 9, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated 3 weeks ago
- ☆19Nov 26, 2022Updated 3 years ago
- Equation sheets of STEM courses at the University of Washington (UW). Topics include chemistry, physics, calculus, applied mathematics, a…☆17Sep 7, 2023Updated 2 years ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆11Oct 2, 2025Updated 5 months ago
- ☆31Dec 4, 2022Updated 3 years ago
- Fortran bindings to the FLANN library for performing fast approximate nearest neighbor searches in high dimensional spaces.☆15Jun 29, 2025Updated 8 months ago
- ☆10Dec 27, 2019Updated 6 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆76Sep 23, 2024Updated last year
- Codata constants for Fortran, C and Python.☆10Updated this week
- Generator of SMILES string from bigSMILES with extension☆34May 15, 2025Updated 10 months ago
- Fortran pre-processor☆19Jan 27, 2026Updated last month
- ☆13Apr 30, 2025Updated 10 months ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 4 years ago
- Official implementation of DeepDFT model☆87Feb 28, 2023Updated 3 years ago
- ☆64Dec 9, 2024Updated last year
- ☆12Sep 9, 2020Updated 5 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- Pretrained model for molecular wavefunctions☆57Jan 16, 2026Updated 2 months ago
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- Markov State Models on the Muller potential: a MSMBuilder Tutorial☆12Mar 18, 2013Updated 13 years ago
- A python interface for the GROMACS molecular simulation package.☆24Jun 4, 2012Updated 13 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 9 months ago
- general I/O interface for NetCDF, HDF4, HDF5 of fortran90 language☆11Updated this week
- Code associated with blog☆11Jun 16, 2020Updated 5 years ago
- ☆18Nov 10, 2021Updated 4 years ago
- mordred web interface☆16Dec 9, 2022Updated 3 years ago