microsoft / LightAIMD
A lightweight ab initio molecular dynamics simulation program
☆42Updated 11 months ago
Alternatives and similar repositories for LightAIMD:
Users that are interested in LightAIMD are comparing it to the libraries listed below
- Reinforced dynamics☆47Updated 3 weeks ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆50Updated 7 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆70Updated last year
- High-performance operations for neural network potentials☆93Updated last month
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 5 months ago
- High level API for using machine learning models in OpenMM simulations☆98Updated 2 weeks ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆78Updated 2 months ago
- Repository of Quantum Datasets Publicly Available☆44Updated 2 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆15Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆71Updated 2 years ago
- ☆17Updated 3 months ago
- A light-weight PyTorch extension for equivariant deep learning☆15Updated last month
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆60Updated 2 years ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆13Updated last month
- Atoms In Molecules Neural Network Potential☆103Updated 5 years ago
- ☆53Updated 3 months ago
- Δ-QML for medicinal chemistry☆98Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆38Updated 3 weeks ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆86Updated last month
- Higher order equivariant graph neural networks for 3D point clouds☆36Updated last year
- A comprehensive toolkit for predicting free energies☆51Updated 2 months ago
- Sire Molecular Simulations Framework☆49Updated last week
- Computational chemistry benchmark data sets for non-covalent interactions☆27Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- Run OpenMM with forces provided by any Python program☆32Updated 3 months ago
- byteff source code☆60Updated last month
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆46Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆18Updated last month