N-Dimensional MD engine with symmetry group constraints written in C
☆49Jul 24, 2024Updated 2 years ago
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
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years 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
- The TurboGAP code☆21Jul 3, 2026Updated 3 weeks ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- [TMLR 2023] Training and simulating MD with ML force fields☆114Oct 30, 2024Updated last year
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Software for the prediction of DEER and PRE data from conformational ensembles.☆14May 6, 2025Updated last year
- A simple Lennard-Jones molecular dynamics software☆30Jul 10, 2024Updated 2 years ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jun 12, 2026Updated last month
- 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
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 6 years ago
- Sparse Gaussian Process Potentials☆28May 8, 2026Updated 2 months ago
- (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.☆32May 20, 2026Updated 2 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- 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
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- ☆18Aug 28, 2025Updated 10 months ago
- ☆29Aug 21, 2023Updated 2 years ago
- 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.
- Natural language computational chemistry command line interface.☆46Feb 4, 2023Updated 3 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 weeks ago
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 4 years ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- ☆11Sep 16, 2024Updated last year
- Computes the Henry coefficient of methane in IRMOF-1☆10Oct 5, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Molecular Explanation Generator☆17Jan 26, 2022Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆45Dec 16, 2022Updated 3 years ago
- ☆25Nov 5, 2025Updated 8 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆712Apr 21, 2026Updated 3 months ago
- Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor li…☆101Jun 30, 2026Updated 3 weeks ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Aug 28, 2022Updated 3 years ago