Exscientia / physicsmlLinks
A package for all physics based/related models
☆53Updated last year
Alternatives and similar repositories for physicsml
Users that are interested in physicsml are comparing it to the libraries listed below
Sorting:
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- ☆43Updated 2 months ago
- MACE-OFF23 models☆53Updated 10 months ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- 📐 Symmetry-corrected RMSD in Python☆108Updated 2 months ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Package for consistent reporting of relative free energy results☆40Updated 3 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆58Updated 2 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 3 months ago
- OpenMM plugin to interface with PLUMED☆71Updated last month
- QM-based enzyme model generation and validation.☆15Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated last week
- High level API for using machine learning models in OpenMM simulations☆132Updated 2 weeks ago
- Robust Equilibration Detection☆26Updated 2 months ago
- tmQM dataset files☆58Updated 8 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- ☆153Updated last year
- ☆65Updated 4 months ago
- Automatic MARTINI parametrization of small organic molecules☆70Updated 6 months ago
- LoQI: Low Energy QM Informed Conformer Generation☆43Updated last month
- ☆64Updated 3 weeks ago
- Physical validation of molecular simulations☆57Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆44Updated 5 years ago