Pytorch differentiable molecular dynamics
☆188Sep 5, 2022Updated 3 years ago
Alternatives and similar repositories for mdgrad
Users that are interested in mdgrad are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆715Apr 21, 2026Updated 3 months ago
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 3 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated 3 weeks ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Training neural network potentials☆480Jul 13, 2026Updated 3 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆88May 6, 2022Updated 4 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆276Apr 16, 2026Updated 3 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- Training Neural Network potentials through customizable routines in JAX.☆73Jun 30, 2026Updated last month
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆554Jul 20, 2026Updated 3 weeks ago
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,446Jul 26, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- A Julia code for performing variational Monte Carlo (VMC) simulations of determinantal wave functions☆15Nov 16, 2017Updated 8 years ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated last month
- Differentiable scientific computing library☆159Aug 14, 2024Updated last year
- SchNetPack - Deep Neural Networks for Atomistic Systems☆934Aug 2, 2026Updated last week
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- ☆24Jul 27, 2022Updated 4 years ago
- ☆38Jan 31, 2022Updated 4 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Apr 3, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- NequIP is a code for building E(3)-equivariant interatomic potentials☆952Updated this week
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆70Apr 30, 2026Updated 3 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Equivariant machine learning interatomic potentials in JAX.☆109Aug 1, 2026Updated last week
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling☆84Jul 15, 2020Updated 6 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆472Apr 18, 2026Updated 3 months ago
- fermionic Projected Entangled Pairs States (fPEPS)☆16Oct 25, 2018Updated 7 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆222Apr 26, 2023Updated 3 years ago
- A modular framework for neural networks with Euclidean symmetry☆1,273Feb 13, 2026Updated 5 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 2 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- GRAPE with autograd on the TDSE and LME in Python☆12Mar 26, 2024Updated 2 years ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 5 years ago
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago