nec-research / DIMOSLinks
DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations
☆30Updated 2 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.☆16Updated 2 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆34Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆59Updated 4 months ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆26Updated 2 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 7 months ago
- Training Neural Network potentials through customizable routines in JAX.☆60Updated 6 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆12Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆15Updated last week
- Force-field-enhanced Neural Networks optimized library☆80Updated last month
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 5 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆26Updated 2 weeks ago
- ☆12Updated 10 months ago
- MOPAC wrapper providing the PM6-ML correction☆21Updated 6 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 4 months ago
- NN PES for reactions.☆11Updated 3 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- ☆14Updated 5 years ago
- QM/MM Study Group☆15Updated 7 years ago
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆15Updated last year
- Run OpenMM with forces provided by any Python program☆37Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated last month
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 9 months ago