chemle / emle-engine
An engine for electrostatic ML embedding for multiscale modelling.
☆13Updated this week
Alternatives and similar repositories for emle-engine:
Users that are interested in emle-engine are comparing it to the libraries listed below
- Mindless molecule generator in a Python package.☆22Updated 2 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆41Updated this week
- Python program for modelling and simulating polymers.☆32Updated this week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆38Updated this week
- Package for consistent reporting of relative free energy results☆37Updated 2 months ago
- ☆25Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 10 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Sire Molecular Simulations Framework☆49Updated this week
- This package contains tools for setting up hybrid-topology FE calculations☆26Updated last month
- OpenMM plugin to interface with PLUMED☆66Updated last week
- Run OpenMM with forces provided by any Python program☆32Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆51Updated 2 months ago
- ☆10Updated last year
- ☆25Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆18Updated 3 months ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆15Updated 8 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆23Updated last week
- Infrastructure to implement and train NNPs☆13Updated last month
- ☆64Updated last year
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- A Python package for data-mining the QM9 dataset☆15Updated this week
- Poltype 2: Automated Parameterization for AMOEBA☆44Updated this week
- Standalone charge assignment from Espaloma framework.☆39Updated 7 months ago
- An automated framework for generating optimized partial charges for molecules☆33Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated 3 weeks ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- ☆57Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆65Updated this week
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago