This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the solution space can answer important questions about the reproducibility, explainability and performance of ML methods.
☆25Oct 23, 2026Updated 3 weeks ago
Alternatives and similar repositories for topography-searcher
Users that are interested in topography-searcher are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The program supports VASP POSCAR format as input or output. Using Surfkit you can get an output POSCAR file of crystal slab, twisted b…☆13Dec 5, 2023Updated 2 years ago
- Python package for automated transition metal complex conformer generation☆26Dec 4, 2025Updated 11 months ago
- 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
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- Further development of FINALES☆15Mar 6, 2026Updated 8 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- Markdown to LaTeX beamer slides☆10Oct 16, 2026Updated 3 weeks ago
- ☆16Oct 31, 2026Updated last week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated 2 years ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated 2 years ago
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆11Oct 16, 2026Updated 3 weeks ago
- Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.☆12Jan 6, 2025Updated last year
- Depiction of Potential Energy Surfaces☆15May 7, 2024Updated 2 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 4 months ago
- ☆24Dec 10, 2024Updated last year
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Workshop material for Data Analytics in Chemistry course☆13Nov 3, 2026Updated last week
- 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.
- ☆34Nov 4, 2024Updated 2 years ago
- Data efficient active learning for machine learning potentials☆23Sep 24, 2026Updated last month
- Accompanying materials to a workshop part of the "AI4ChemMat Hands-On Series" organized by Chemistry and Materials working group at Argon…☆11Jun 30, 2025Updated last year
- ☆14Jun 11, 2026Updated 5 months ago
- MACE-MDP is a machine-learning model for predicting molecular dipole moments and fully anisotropic polarizability tensors for organic sys…☆16Apr 27, 2026Updated 6 months ago
- VibroML: Machine-Learning Vibrational Analysis & Stability☆13Updated this week
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆32Sep 21, 2026Updated last month
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- High-performance SO(3)-equivariant operators for graph neural networks.☆16Updated this week
- ☆17Jul 23, 2026Updated 3 months ago
- SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org…☆15Aug 26, 2026Updated 2 months ago
- ☆19Jan 31, 2026Updated 9 months ago
- ☆12Sep 29, 2026Updated last month
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- ML potentials via transfer learning☆31Updated this week
Are these results useful?