Scripts to interface TorchANI NNP with NAMD
☆33Apr 28, 2026Updated 3 months ago
Alternatives and similar repositories for NNP-MM
Users that are interested in NNP-MM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An engine for electrostatic ML embedding for multiscale modelling.☆28Jul 28, 2026Updated 2 weeks ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆178Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆66Jul 25, 2025Updated last year
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- ☆26Dec 11, 2024Updated last year
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆17Jul 1, 2026Updated last month
- Poltype 2: Automated Parameterization for AMOEBA☆51Aug 4, 2026Updated last week
- ☆78Aug 3, 2023Updated 3 years ago
- Deep learning meets molecular dynamics.☆189May 3, 2019Updated 7 years ago
- Computational chemistry software tutorials☆27Jan 15, 2019Updated 7 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 2 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 3, 2026Updated last week
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆30Jan 13, 2025Updated last year
- Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.☆19Jul 9, 2026Updated last month
- Deciphering protein evolution and fitness landscapes with latent space models☆38Nov 2, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Apr 11, 2022Updated 4 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 8 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆554Jul 20, 2026Updated 3 weeks ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆25Dec 21, 2017Updated 8 years ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆25Feb 28, 2023Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆16Apr 10, 2019Updated 7 years ago
- kinetic isotope effect prediction with Gaussian☆18Jun 17, 2026Updated last month
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Oct 15, 2020Updated 5 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- ☆126Feb 4, 2026Updated 6 months ago
- ☆23Jan 25, 2023Updated 3 years ago
- ☆15Oct 9, 2025Updated 10 months ago