Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
☆136May 5, 2026Updated 4 months ago
Alternatives and similar repositories for procrustes
Users that are interested in procrustes are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆59Jul 5, 2026Updated 2 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆101Updated this week
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆42Jun 29, 2026Updated 2 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆170Feb 7, 2026Updated 7 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆91Updated this week
- 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.
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Aug 31, 2026Updated last week
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆23May 3, 2024Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆34Aug 6, 2026Updated last month
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.☆43Jun 30, 2023Updated 3 years ago
- 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
- This repo contains the codes to run solvation free energy prediction.☆13May 1, 2022Updated 4 years ago
- A simple algorithm that finds a simultaneous block diagonalization of multiple matrices through the eigendecomposition of a single matrix…☆16Feb 24, 2026Updated 6 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 4 years 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.
- ☆12Aug 20, 2026Updated 2 weeks ago
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆18Jan 25, 2026Updated 7 months ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Feb 14, 2024Updated 2 years ago
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical f…☆14Nov 19, 2025Updated 9 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆61Apr 27, 2026Updated 4 months ago
- Modelling the Multiwavelength Variability of Mrk-335 using Gaussian processes☆12May 30, 2022Updated 4 years ago
- Another Molecular String Representation☆11Aug 20, 2026Updated 2 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.☆18Jan 3, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- Collection of papers on text mining for materials science☆29May 17, 2020Updated 6 years ago
- ☆17Mar 14, 2025Updated last year
- Curated list on Deep Transformers Applications on Biology and Chemistry☆19Apr 8, 2023Updated 3 years ago
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- TS-DAR identifies transition states of protein conformational changes from MD simulations using hyperspherical embeddings in the latent s…☆21May 15, 2026Updated 3 months ago
- List of papers on robust Bayesian optimization☆17Dec 2, 2021Updated 4 years ago
- ☆15Mar 1, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Aug 28, 2022Updated 4 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 5 years ago
- High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.☆19Jan 14, 2026Updated 7 months ago
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆20Dec 15, 2025Updated 8 months ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago