microsoft / LightAIMDLinks
A lightweight ab initio molecular dynamics simulation program
☆45Updated last year
Alternatives and similar repositories for LightAIMD
Users that are interested in LightAIMD are comparing it to the libraries listed below
Sorting:
- Reinforced dynamics☆49Updated 5 months ago
- High-performance operations for neural network potentials☆93Updated 6 months ago
- Equivariant machine learning interatomic potentials in JAX.☆75Updated 5 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- Pure C implementation of e3nn☆21Updated 6 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆26Updated 7 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Force-field-enhanced Neural Networks optimized library☆59Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆126Updated 3 weeks ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 8 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆127Updated this week
- Higher order equivariant graph neural networks for 3D point clouds☆44Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 2 years ago
- python library for atomistic machine learning☆87Updated this week
- Python Suite for Advanced General Ensemble Simulations☆92Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆54Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆179Updated 2 weeks ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆97Updated 3 months ago
- Differentiate all the things!☆157Updated 2 months ago
- byteff source code☆74Updated 7 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆24Updated last month
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 10 months ago
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- Infrastructure to implement and train NNPs☆19Updated last week
- ☆61Updated 2 months 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…☆54Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- a package for developing machine learning-based chemically accurate energy and density functional models☆112Updated 4 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆32Updated 4 months ago