Publication-quality molecular graphics.
☆548May 31, 2026Updated last week
Alternatives and similar repositories for xyzrender
Users that are interested in xyzrender 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 lightweight script to make vector images of molecules☆20Oct 17, 2025Updated 7 months ago
- A simple X11 molecular viewer☆24Mar 22, 2026Updated 2 months ago
- Reproduction of CGCNN for predicting material properties☆27Jun 1, 2026Updated last week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆53Updated this week
- A Multi-Task Generative model for Structure-Based Drug Design☆64Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆11Sep 23, 2024Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆112Nov 4, 2025Updated 7 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Modular computation tool chain library☆23Mar 4, 2026Updated 3 months ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 9 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58May 13, 2026Updated 3 weeks ago
- Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion☆85Apr 7, 2026Updated 2 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Mar 3, 2026Updated 3 months ago
- JIT-compiled GPU kernels for quantum chemistry☆34Jan 30, 2026Updated 4 months ago
- 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.
- fastsolv python package, website, and paper code☆48Aug 27, 2025Updated 9 months ago
- ☆30Mar 20, 2026Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- Chemical intuition for surface science in a package.☆61May 8, 2026Updated last month
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203May 25, 2026Updated 2 weeks ago
- A Python package for data-mining the QM9 dataset☆20Mar 14, 2025Updated last year
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated last month
- ☆14Mar 18, 2025Updated last year
- 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.
- ☆14May 15, 2024Updated 2 years ago
- ☆110May 7, 2026Updated last month
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last week
- Python Suite for Advanced General Ensemble Simulations☆103May 18, 2026Updated 3 weeks ago
- Machine Learned Interatomic Potential Tools☆25Updated this week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- ORCA Python Interface☆170Jun 2, 2026Updated last week
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆54Jul 22, 2025Updated 10 months ago
- ASE calculator wrapper for g-xTB☆27Jul 4, 2025Updated 11 months 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.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆67May 4, 2026Updated last month
- The official repository of Uni-pKa☆106Apr 1, 2025Updated last year
- Program for revealing non-covalent interactions☆36Oct 21, 2022Updated 3 years ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆44Mar 23, 2026Updated 2 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆17Sep 13, 2025Updated 8 months ago
- Extended conductor-like polarizable continuum solvation model☆25Mar 13, 2025Updated last year