N-Dimensional MD engine with symmetry group constraints written in C
☆49Jul 24, 2024Updated last year
Alternatives and similar repositories for symd
Users that are interested in symd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Mar 28, 2026Updated 3 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆114Oct 30, 2024Updated last year
- The TurboGAP code☆21May 29, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆14May 6, 2025Updated last year
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- A simple Lennard-Jones molecular dynamics software☆30Jul 10, 2024Updated last year
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jun 12, 2026Updated 3 weeks ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31May 20, 2026Updated last month
- Sparse Gaussian Process Potentials☆28May 8, 2026Updated last month
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- ☆18Aug 28, 2025Updated 10 months ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- ☆29Aug 21, 2023Updated 2 years ago
- Natural language computational chemistry command line interface.☆46Feb 4, 2023Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated 2 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 4 years ago
- ☆11Sep 16, 2024Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆45Dec 16, 2022Updated 3 years ago
- Computes the Henry coefficient of methane in IRMOF-1☆10Oct 5, 2021Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ELViM is a method for visualizing the energy landscapes of biomolecules simulations.☆14Aug 18, 2025Updated 10 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆53Oct 22, 2023Updated 2 years ago
- Molecular Explanation Generator☆17Jan 26, 2022Updated 4 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆711Apr 21, 2026Updated 2 months ago
- ☆25Nov 5, 2025Updated 7 months ago
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago