Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
☆49Apr 21, 2026Updated last week
Alternatives and similar repositories for ZnDraw
Users that are interested in ZnDraw are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆102Jan 28, 2026Updated 3 months ago
- Create, visualize, run & benchmark DVC pipelines in Python & Jupyter notebooks.☆57Apr 20, 2026Updated last week
- Create atomistic structures with ASE, rdkit and packmol☆24Apr 21, 2026Updated last week
- A post-processing engine for particle simulations☆46Aug 20, 2025Updated 8 months ago
- 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.
- ☆40Feb 22, 2026Updated 2 months ago
- Compute neighbor lists for atomistic systems☆78Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆103Mar 11, 2026Updated last month
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 8 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 2 weeks ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last month
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- Use dask to run the DVC Graph☆16Jul 18, 2024Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆14Jan 23, 2026Updated 3 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Updated this week
- MACE-OFF23 models☆65Jan 29, 2025Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆13Mar 19, 2026Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Apr 23, 2026Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 2 months ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 8 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.
- Equivariant machine learning interatomic potentials in JAX.☆98Updated this week
- A python library for calculating materials properties from the PES☆138Updated this week
- Chemical intuition for surface science in a package.☆59Mar 30, 2026Updated last month
- materials science related animations☆13Jan 9, 2025Updated last year
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆36Dec 8, 2022Updated 3 years ago
- ☆26Oct 26, 2022Updated 3 years ago
- atomate2 is a library of computational materials science workflows☆298Updated this week
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 5 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- 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.
- Collection of tutorials to use the MACE machine learning force field.☆55Jan 22, 2026Updated 3 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 5 months ago
- Tools for machine learnt interatomic potentials☆44Updated this week
- ☆10Sep 26, 2025Updated 7 months ago
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Apr 9, 2026Updated 3 weeks ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 2 months ago