Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
☆48Sep 30, 2024Updated 2 years ago
Alternatives and similar repositories for sketchmap
Users that are interested in sketchmap are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Encoding chemistry to interpret crystallographic data☆30Oct 23, 2026Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- Some Homebrew formulae.☆11Dec 23, 2020Updated 5 years ago
- Python library for advanced atomistic simulations☆23Sep 21, 2017Updated 9 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆39May 20, 2026Updated 5 months 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.
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 11 months ago
- Gaussian Approximation Potential Training☆18Jan 22, 2022Updated 4 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- An interactive structure/property explorer for materials and molecules☆185Oct 22, 2026Updated last week
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- Development version of plumed 2☆523Updated this week
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆33Jan 17, 2018Updated 8 years ago
- Main repository for METAGUI3☆22Jun 19, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆473Apr 18, 2026Updated 6 months ago
- Chemoinformatics toolkit with support for inorganic molecules☆48Oct 9, 2025Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆159Jun 27, 2024Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 6 months ago
- FragIt main repository☆28Mar 6, 2026Updated 7 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Oct 14, 2026Updated 2 weeks ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 8 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆84Updated this week
- ☆15Jan 30, 2022Updated 4 years ago
- Time-lagged t-SNE of molecular trajectories☆11Feb 11, 2022Updated 4 years ago
- a python package for the interfacial analysis of molecular simulations☆98Oct 20, 2026Updated last week
- i-PI: a universal force engine☆322Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆282Apr 16, 2026Updated 6 months ago
- How to analyze molecular dynamics data with PyEMMA☆89May 29, 2019Updated 7 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆115Feb 22, 2022Updated 4 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
- 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.
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆404Aug 22, 2026Updated 2 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Apr 26, 2023Updated 3 years ago
- A Python library for building atomic neural networks☆130Updated this week