Publication-quality molecular graphics.
☆617Sep 28, 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 Terminal Molecular Viewer Based on Unicode☆147Aug 3, 2026Updated 2 months ago
- ORCA Python Interface☆191Sep 7, 2026Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆210May 14, 2026Updated 4 months ago
- Python package for the creation of publication-quality reaction energy diagrams with Matplotlib.☆90Sep 9, 2026Updated last month
- ☆93Updated this week
- 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.
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆32Jul 12, 2026Updated 2 months ago
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆182Sep 2, 2026Updated last month
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆21Sep 29, 2026Updated last week
- Similarity pruning engine for conformational ensembles☆24Apr 28, 2026Updated 5 months ago
- Light-weight tight-binding framework☆226Updated this week
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated 11 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,383Updated this week
- CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.☆34Jun 9, 2026Updated 4 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.
- Skala exchange-correlation functional☆265Updated this week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆133Sep 28, 2026Updated last week
- Semiempirical Extended Tight-Binding Program Package☆850Updated this week
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆114Oct 1, 2026Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆124Nov 4, 2025Updated 11 months ago
- A simple X11 molecular viewer☆24Sep 15, 2026Updated 3 weeks ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆63Sep 21, 2026Updated 2 weeks ago
- Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc)☆176Updated this week
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆168May 9, 2026Updated 5 months 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.
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆90Sep 28, 2026Updated last week
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆52Jun 29, 2026Updated 3 months ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆727Updated this week
- A Python package for calculating molecular features☆239Sep 2, 2026Updated last month
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 2 months ago
- A python package for efficient conformer sampling for transition states☆30Sep 29, 2026Updated last week
- Torch-native, batchable, atomistic simulations.☆502Updated this week
- Machine-learning force-field (MLFF)–native molecular modeling platform☆78Sep 30, 2026Updated last week
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆279Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Efficient And Fully Differentiable Extended Tight-Binding☆144Updated this week
- Universal machine-learning models for advanced atomistic simulations☆243Oct 2, 2026Updated last week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆177Updated this week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆352Jun 16, 2026Updated 3 months ago
- ORB forcefield models from Orbital Materials☆622Sep 26, 2026Updated 2 weeks ago
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Sep 28, 2026Updated last week
- AI-enhanced computational chemistry☆166Sep 12, 2026Updated 3 weeks ago