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
Sorting:
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 3 years ago
- ☆11May 7, 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…☆14Nov 18, 2024Updated last year
- The TurboGAP code☆21Feb 25, 2026Updated last week
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 10 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- (inactive) A web application client for chemical data analysis and visualization.☆17Jun 22, 2022Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12May 6, 2025Updated 9 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- ☆28Aug 21, 2023Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 3 years ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated last month
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated last year
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 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…☆20Jun 28, 2024Updated last year
- A simple Lennard-Jones molecular dynamics software☆29Jul 10, 2024Updated last year
- Molecular Explanation Generator☆17Jan 26, 2022Updated 4 years ago
- ☆17Aug 28, 2025Updated 6 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 5 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Aug 28, 2022Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆47Oct 22, 2023Updated 2 years ago
- ☆73May 4, 2023Updated 2 years ago
- Sparse Gaussian Process Potentials☆28Sep 29, 2025Updated 5 months ago
- Some ongoing projects in Zhu's group☆28Mar 31, 2024Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 3 years ago
- UF3: a python library for generating ultra-fast interatomic potentials☆70Updated this week
- ☆41Jan 17, 2025Updated last year
- Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor li…☆101Feb 24, 2026Updated last week