Differentiate all the things!
☆168Jan 9, 2026Updated 2 months ago
Alternatives and similar repositories for timemachine
Users that are interested in timemachine are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Best practice document for alchemical free energy calculations going to livecoms journal☆85Feb 25, 2026Updated 3 weeks ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Nov 12, 2025Updated 4 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆386Mar 16, 2026Updated last week
- Package for consistent reporting of relative free energy results☆42Mar 2, 2026Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆74Updated this week
- OpenFF NAGL☆19Feb 10, 2026Updated last month
- A comprehensive toolkit for predicting free energies☆59Jan 10, 2025Updated last year
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆267Feb 10, 2026Updated last month
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆200Jul 6, 2023Updated 2 years ago
- Force fields produced by the Open Force Field Initiative☆180Mar 4, 2026Updated 2 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- OpenMM testbed for constant-pH methodologies.☆24Sep 20, 2021Updated 4 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆353Mar 4, 2026Updated 2 weeks ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆295Feb 12, 2026Updated last month
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,393Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆89Mar 16, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆316Jan 7, 2026Updated 2 months ago
- Sire Molecular Simulations Framework☆64Updated this week
- Parameter/topology editor and molecular simulator☆449Jan 12, 2026Updated 2 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆541Mar 4, 2026Updated 2 weeks ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆691Jan 7, 2026Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last month
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆452Dec 15, 2025Updated 3 months ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 6 months ago
- View proteins and trajectories in the terminal☆117Aug 8, 2020Updated 5 years ago
- ☆44Feb 15, 2022Updated 4 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago
- Advanced toolkit for binding free energy calculations☆34Sep 2, 2025Updated 6 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 4 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- High level API for using machine learning models in OpenMM simulations☆152Updated this week
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month