Predicting the future of materials science with AI.
☆29Feb 13, 2026Updated 5 months ago
Alternatives and similar repositories for materials_concepts
Users that are interested in materials_concepts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Deep Learning for Molecular Property Prediction in the Foundation Model Era☆15May 6, 2026Updated 2 months ago
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆29Jun 29, 2026Updated 2 weeks ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- ☆13Oct 6, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆50Jan 21, 2026Updated 5 months ago
- Starting point for GNN research projects: implementation of baseline GNNs on standard datasets together with hyperparameter tuning and ev…☆10Jun 11, 2024Updated 2 years ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆24Apr 7, 2026Updated 3 months ago
- ASE interface for fully constant potential with VASP☆45Oct 14, 2024Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- ☆16May 31, 2026Updated last month
- ☆21Apr 26, 2026Updated 2 months ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆15Jan 2, 2022Updated 4 years ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆13Jan 4, 2024Updated 2 years ago
- Building MD simulations for polymer electrolyte system☆14Oct 6, 2025Updated 9 months ago
- ☆12Mar 31, 2023Updated 3 years ago
- ☆71Oct 8, 2024Updated last year
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Apr 29, 2026Updated 2 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆30Feb 14, 2025Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆25Jun 23, 2022Updated 4 years ago
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated last month
- TNCO is a heuristic tool that optimizes tensor network contraction paths.☆33Mar 25, 2026Updated 3 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.
- Computationally Restoring the Potency of a Clinical Antibody☆20Mar 1, 2024Updated 2 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Jul 1, 2026Updated last week
- Benchmark for generative models for materials☆51Apr 27, 2026Updated 2 months ago
- Computational tools for simulation of high-entropy alloy surfaces☆19Jun 17, 2025Updated last year
- Agentic framework for computational chemistry and materials science workflows☆134Updated this week
- A Python package for jointly analyzing multimodal single-cell sequencing data☆26Jan 17, 2025Updated last year
- code for "Human-centered design and fabrication of wearable multimodal visual prosthesis"☆16Jan 28, 2025Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆32Apr 9, 2025Updated last year
- Source code for photolithography stepper software☆32Updated 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.
- ☆46Sep 16, 2025Updated 9 months ago
- A python package for spectral deconvolution of UV-Vis waveforms☆14Jul 1, 2021Updated 5 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Mar 30, 2020Updated 6 years ago
- ☆32Mar 14, 2021Updated 5 years ago
- Multigrate: multiomic data integration for single-cell genomics☆34Updated this week
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆42Jul 11, 2024Updated 2 years ago