openmm / spice-datasetLinks
A collection of QM data for training potential functions
☆180Updated 6 months ago
Alternatives and similar repositories for spice-dataset
Users that are interested in spice-dataset are comparing it to the libraries listed below
Sorting:
- High level API for using machine learning models in OpenMM simulations☆124Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆121Updated 2 weeks ago
- OpenMM plugin to define forces with neural networks☆205Updated 6 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆243Updated 2 months ago
- ☆147Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆194Updated last year
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 10 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 7 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- An object-aware diffusion model for generating chemical reactions☆137Updated last year
- Force fields produced by the Open Force Field Initiative☆158Updated this week
- Build neural networks for machine learning force fields with JAX☆124Updated 3 months ago
- Converts an xyz file to an RDKit mol object☆272Updated 7 months ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- 📐 Symmetry-corrected RMSD in Python☆102Updated this week
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- OpenMM tutorial for the MSBS course☆172Updated last week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆121Updated last week
- High-performance operations for neural network potentials☆93Updated 6 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- learning coarse-grained force fields☆63Updated 3 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆66Updated 3 years ago
- G-SchNet extension for SchNetPack☆60Updated 10 months ago
- ☆67Updated 2 years ago
- ☆13Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 10 months ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆155Updated 3 months ago