Standalone charge assignment from Espaloma framework.
☆49Oct 10, 2025Updated 11 months ago
Alternatives and similar repositories for espaloma-charge
Users that are interested in espaloma-charge are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Sep 10, 2026Updated 3 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Updated this week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 6 months ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 4 years ago
- Physical validation of molecular simulations☆66Jul 6, 2026Updated 2 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆415Updated this week
- the simple alchemistry library☆247Jun 1, 2026Updated 4 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆209Jun 28, 2026Updated 3 months ago
- Force fields produced by the Open Force Field Initiative☆194Sep 15, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆77Jun 12, 2023Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated 2 years ago
- Robust Equilibration Detection☆34Aug 6, 2026Updated last month
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆381Sep 15, 2026Updated 2 weeks ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 11 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 6 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆280Apr 16, 2026Updated 5 months ago
- Automated tools for submitting molecules to QCFractal☆27Sep 24, 2026Updated last week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated last year
- ☆15Dec 4, 2023Updated 2 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆26Sep 29, 2025Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Updated this week
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆27Dec 15, 2025Updated 9 months ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 11 months ago
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated last month
- Converts an xyz file to an RDKit mol object☆307Jan 22, 2025Updated last year
- Molecular size calculation based on ellipsoid fitting over N conformers☆17Jan 17, 2022Updated 4 years ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆65Sep 18, 2026Updated 2 weeks ago