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:
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆30Sep 8, 2026Updated last month
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆39May 20, 2026Updated 4 months ago
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 11 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 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.
- An interactive structure/property explorer for materials and molecules☆185Updated this week
- Gaussian Approximation Potential Training☆18Jan 22, 2022Updated 4 years ago
- Main repository for METAGUI3☆22Jun 19, 2021Updated 5 years ago
- FragIt main repository☆28Mar 6, 2026Updated 7 months ago
- Chemoinformatics toolkit with support for inorganic molecules☆48Oct 9, 2025Updated last year
- Development version of plumed 2☆520Updated this week
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆33Jan 17, 2018Updated 8 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆474Apr 18, 2026Updated 5 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 5 months ago
- 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.
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- Python library for advanced atomistic simulations☆23Sep 21, 2017Updated 9 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Oct 5, 2026Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆159Jun 27, 2024Updated 2 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆80Updated this week
- a python package for the interfacial analysis of molecular simulations☆98Sep 11, 2026Updated last month
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 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
- A Python library for building atomic neural networks☆130Sep 17, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 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
- ☆23Jan 25, 2023Updated 3 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 package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated last month
- i-PI: a universal force engine☆319Updated this week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 8 years ago
- An open source Python framework for transition interface and path sampling calculations.☆118Jun 6, 2026Updated 4 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 10 months ago
- potfit force-matching code☆43Aug 25, 2026Updated last month
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 6 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago