torchmd / mdgrad
Pytorch differentiable molecular dynamics
☆176Updated 2 years ago
Alternatives and similar repositories for mdgrad:
Users that are interested in mdgrad are comparing it to the libraries listed below
- Neural Network Force Field based on PyTorch☆270Updated this week
- jax library for E3 Equivariant Neural Networks☆204Updated 3 months ago
- Differentiate all the things!☆149Updated this week
- Boltzmann Generators and Normalizing Flows in PyTorch☆162Updated last year
- OpenMM plugin to define forces with neural networks☆194Updated 2 months ago
- Build neural networks for machine learning force fields with JAX☆115Updated this week
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆147Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 6 months ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆214Updated last week
- ☆88Updated 3 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆71Updated 4 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆107Updated 3 months ago
- High-performance operations for neural network potentials☆93Updated 2 months ago
- Deep learning meets molecular dynamics.☆178Updated 6 years ago
- A collection of QM data for training potential functions☆171Updated 2 months ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆54Updated 2 weeks ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆111Updated 3 years ago
- ☆40Updated 3 years ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆103Updated last month
- SchNet - a deep learning architecture for quantum chemistry☆247Updated 6 years ago
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆72Updated 2 weeks ago
- Torch-native, batchable, atomistic simulation☆215Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆231Updated last week
- Training neural network potentials☆399Updated this week
- High level API for using machine learning models in OpenMM simulations☆104Updated last month
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆625Updated 3 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 3 years ago
- Python Suite for Advanced General Ensemble Simulations☆79Updated this week
- A Python library for building atomic neural networks☆112Updated 3 weeks ago