Scripts to interface TorchANI NNP with NAMD
☆33Apr 28, 2026Updated 6 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.☆31Oct 6, 2026Updated 3 weeks ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 3 years ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 4 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- High level API for using machine learning models in OpenMM simulations☆185Oct 20, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Oct 23, 2026Updated last week
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Mar 11, 2026Updated 7 months ago
- Computational chemistry software tutorials☆27Jan 15, 2019Updated 7 years ago
- ☆66Jul 25, 2025Updated last year
- ☆78Aug 3, 2023Updated 3 years ago
- ☆12Jul 30, 2019Updated 7 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆26Dec 11, 2024Updated last year
- Deep learning meets molecular dynamics.☆190May 3, 2019Updated 7 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆566Updated this week
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆17Jul 1, 2026Updated 3 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- Optimize classical force field parameters against reference data☆12Updated this week
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆222Oct 13, 2026Updated 2 weeks ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 4 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆30Jan 13, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆24May 15, 2026Updated 5 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- Benchmark and reference set for conformational energies in peptides☆14Oct 10, 2018Updated 8 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- Deciphering protein evolution and fitness landscapes with latent space models☆38Nov 2, 2021Updated 4 years ago
- Gaussian Approximation Potential Training☆18Jan 22, 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
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆221Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆19Apr 16, 2025Updated last year
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆71Apr 11, 2022Updated 4 years ago
- OpenMM plugin to interface with XTB☆21Nov 5, 2025Updated 11 months ago
- ☆16Apr 10, 2019Updated 7 years ago
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Updated this week