TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
☆11Nov 10, 2021Updated 4 years ago
Alternatives and similar repositories for torchmd-net-legacy
Users that are interested in torchmd-net-legacy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- Adaptive string method implementation in AmberTools23 and Amber22☆14Jan 7, 2025Updated last year
- OpenMM testbed for constant-pH methodologies.☆24Sep 20, 2021Updated 4 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆46Feb 17, 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…☆33Jun 3, 2025Updated 9 months ago
- ☆29Dec 1, 2020Updated 5 years ago
- Tools for preparation and analysis of systems for molecular dynamics.☆31Dec 5, 2025Updated 3 months ago
- 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
- MOPAC wrapper providing the PM6-ML correction☆22Updated this week
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 3 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆91Updated this week
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 3 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- ☆21Jul 16, 2020Updated 5 years ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 5 months ago
- OpenMM plugin to define forces with neural networks☆32Jan 9, 2020Updated 6 years ago
- ☆13Apr 11, 2019Updated 6 years ago
- OpenFF NAGL☆19Feb 10, 2026Updated last month
- Sampling-based approach to analyse neural networks using TensorFlow☆23Apr 10, 2019Updated 6 years ago
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated last year
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last month
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Mar 11, 2026Updated 2 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- ☆20Dec 15, 2025Updated 3 months ago
- A tutorials suite for BioSimSpace.☆35Oct 22, 2025Updated 5 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆25Jul 19, 2021Updated 4 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆16Oct 9, 2023Updated 2 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 6 months ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated last month
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- ☆10Feb 18, 2020Updated 6 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- Flexible storage of chemical topology for molecular simulation☆68Mar 16, 2026Updated last week