ramanathanlab / mdlearnLinks
Machine learning for molecular dynamics
☆13Updated 5 months ago
Alternatives and similar repositories for mdlearn
Users that are interested in mdlearn are comparing it to the libraries listed below
Sorting:
- An engine for electrostatic ML embedding for multiscale modelling.☆19Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- ☆29Updated last year
- A package for all physics based/related models☆52Updated 9 months ago
- MDAnalysis tool to calculate membrane curvature.☆32Updated 10 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆17Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- ☆13Updated last year
- Python program for modelling and simulating polymers.☆36Updated 3 weeks ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆19Updated 3 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆28Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 11 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆46Updated 3 weeks ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆53Updated last month
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 10 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆12Updated last year
- Collective variables by artificial neural networks☆9Updated 3 years ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆14Updated last month
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- Molecular mechanics systems and simulation data☆16Updated last year