nec-research / DIMOSLinks
☆17Updated 4 months ago
Alternatives and similar repositories for DIMOS
Users that are interested in DIMOS are comparing it to the libraries listed below
Sorting:
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- A universal ML model to predict molecular dynamics trajectories with long time steps☆21Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 7 months ago
- Training Neural Network potentials through customizable routines in JAX.☆42Updated last week
- Force-field-enhanced Neural Networks optimized library☆57Updated last week
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆11Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 2 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆22Updated 2 weeks ago
- A Python library for constructing polymer topologies and coordinates☆12Updated 2 weeks ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Run OpenMM with forces provided by any Python program☆36Updated 7 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 3 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆54Updated 3 months ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Repository of Quantum Datasets Publicly Available☆49Updated last month
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Updated 3 years ago
- MOPAC wrapper providing the PM6-ML correction☆18Updated last month
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆51Updated 2 months ago