chemle / emle-engineLinks
An engine for electrostatic ML embedding for multiscale modelling.
☆24Updated last month
Alternatives and similar repositories for emle-engine
Users that are interested in emle-engine are comparing it to the libraries listed below
Sorting:
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- A Python library for constructing polymer topologies and coordinates☆16Updated last month
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆24Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Force-field-enhanced Neural Networks optimized library☆59Updated last month
- Python program for modelling and simulating polymers.☆39Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 2 months ago
- MLP training for molecular systems☆54Updated last month
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆43Updated 3 weeks ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 9 months ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆22Updated last week
- ☆21Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 3 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- ☆41Updated last month
- ☆61Updated last week
- OpenFF NAGL☆18Updated 3 weeks ago
- A package for all physics based/related models☆53Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆31Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated last week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆54Updated last week