openmm / spice-datasetLinks
A collection of QM data for training potential functions
☆187Updated 10 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:
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆195Updated last month
- High level API for using machine learning models in OpenMM simulations☆135Updated 3 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆255Updated 6 months ago
- OpenMM plugin to define forces with neural networks☆218Updated 10 months ago
- ☆156Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆211Updated last year
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆183Updated this week
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- Converts an xyz file to an RDKit mol object☆289Updated 11 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated 2 weeks ago
- G-SchNet extension for SchNetPack☆63Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- OpenMM tutorial for the MSBS course☆180Updated 2 weeks ago
- learning coarse-grained force fields☆65Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆153Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆129Updated 7 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated 11 months ago
- Force fields produced by the Open Force Field Initiative☆174Updated last week
- Benchmark set for relative free energy calculations.☆117Updated last year
- ☆72Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- 📐 Symmetry-corrected RMSD in Python☆109Updated 2 weeks ago
- The official repository of Uni-pKa☆89Updated 9 months ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆162Updated 6 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆218Updated last month