chemle / emle-engine
An engine for electrostatic ML embedding for multiscale modelling.
☆13Updated this week
Related projects ⓘ
Alternatives and complementary repositories for emle-engine
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆38Updated this week
- ☆23Updated 2 years ago
- Infrastructure to implement and train NNPs☆12Updated this week
- High level API for using machine learning models in OpenMM simulations☆82Updated 3 months ago
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆20Updated 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…☆51Updated 6 months ago
- Mindless molecule generator in a Python package.☆20Updated this week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- A comprehensive toolkit for predicting free energies☆49Updated last week
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆24Updated last year
- ☆25Updated last week
- A repo to finetune NNIPs by training on observables☆13Updated 7 months ago
- An interoperable Python framework for biomolecular simulation.☆82Updated this week
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆41Updated last week
- fast functionalisation of molecules☆36Updated 3 years ago
- Automated tools for submitting molecules to QCFractal☆26Updated last week
- Differentiable Markov Chain Monte Carlo☆14Updated 7 months ago
- Graph Learning over Macromolecule Representations☆21Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- Shared repo for trajectory analysis and infrastructure development☆13Updated 9 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- ☆19Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆59Updated last week
- Code for performing adversarial attacks on atomistic systems using NN potentials☆32Updated 2 years ago
- A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM☆33Updated this week
- Deep Molecular Dreaming☆24Updated 5 months ago
- Molecular mechanics systems and simulation data☆15Updated 5 months ago
- ☆10Updated 2 months ago