OpenMM plugin to define forces with neural networks
☆32Jan 9, 2020Updated 6 years ago
Alternatives and similar repositories for openmm-tensorflow
Users that are interested in openmm-tensorflow are comparing it to the libraries listed below
Sorting:
- ☆13Apr 11, 2019Updated 6 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 6 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆76Oct 30, 2025Updated 4 months ago
- ☆17Jan 2, 2021Updated 5 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Aug 3, 2024Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆10Mar 21, 2013Updated 12 years ago
- Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate mod…☆14May 16, 2024Updated last year
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Apr 11, 2022Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Jun 2, 2025Updated 9 months ago
- ☆25Oct 30, 2020Updated 5 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Feb 23, 2026Updated last week
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Sep 24, 2022Updated 3 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆383Updated this week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆448Dec 15, 2025Updated 2 months ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆51Aug 26, 2017Updated 8 years ago
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Jun 3, 2025Updated 9 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆315Jan 7, 2026Updated last month
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- MOPAC wrapper providing the PM6-ML correction☆21Jul 4, 2025Updated 7 months ago
- OpenMM Metal Plugin☆18Aug 20, 2024Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Feb 15, 2026Updated 2 weeks ago
- Systematic force field optimization.☆158Updated this week