Python library to determine the point group of molecular geometries
☆13May 22, 2025Updated last year
Alternatives and similar repositories for pointgroup
Users that are interested in pointgroup are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Point symmetry analysis tool for theoretical chemistry objects☆22Jul 3, 2026Updated 3 weeks ago
- A python script to plot an energy level diagram from an input file.☆30Nov 24, 2020Updated 5 years ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆18Jul 2, 2026Updated 3 weeks ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated 2 years ago
- LaTeX/Tikz package. It provides several commands in order to draw atomic orbitals and molecular orbitals diagrams.☆15Nov 24, 2015Updated 10 years ago
- 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.
- A python package to calculate linear solvent strength parameters in Liquid Chromatography☆12May 1, 2026Updated 2 months ago
- O-3PO - Open-source Open-access Overlay Publishing Option☆10Apr 23, 2026Updated 3 months ago
- ☆13Jun 9, 2021Updated 5 years ago
- Terminal based crystal structure viewer☆15Jun 19, 2026Updated last month
- [ICML 2025] ELoRA: Low-Rank Adaptation for Equivariant GNNs☆25Jul 1, 2025Updated last year
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- Python code accompanying the academic paper on the prediction of the SFT-log(c) profile for surfactants in water☆13Feb 8, 2022Updated 4 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆63Apr 1, 2026Updated 3 months ago
- Machine Learned Interatomic Potential Tools☆25Updated this week
- 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.
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆22Jul 12, 2026Updated last week
- Python interface for Q-Chem☆24May 27, 2026Updated last month
- A Python utility for the processing and quantification of chromatography data☆74Jun 26, 2026Updated last month
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- ☆14Updated this week
- ☆17Jun 24, 2026Updated last month
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆56Apr 30, 2025Updated last year
- LaTeX class for submissions to the American Chemical Society (ACS), and BibTeX styles for all ACS journals☆45Sep 22, 2025Updated 10 months ago
- This project contains 12 codes for computing the Navier Stokes equations☆25Jun 10, 2018Updated 8 years 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.
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆24Oct 3, 2024Updated last year
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 6 months ago
- A machine-learning excess Gibbs energy model that enables the prediction of phase equilibria (VLE and LLE) in multi-component mixtures.☆15May 7, 2026Updated 2 months ago
- ☆22Updated this week
- Beamer theme for OsloMet - Oslo Metropolitan University☆15Jul 26, 2022Updated 3 years ago
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- Package to make analysis of transmission electron microscopy images simple.☆18Updated this week
- MCP server to access local documents☆22Aug 8, 2025Updated 11 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.
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated last week
- Configure the keyboard backlight on ASUS laptops.☆17Mar 20, 2018Updated 8 years ago
- A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function …☆21Jun 19, 2023Updated 3 years ago
- Pytherm: An open-source scientific tool for thermodynamic modeling☆23Feb 12, 2026Updated 5 months ago
- fastsolv python package, website, and paper code☆51Aug 27, 2025Updated 10 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 7 months ago
- One page for all your links 🔗☆22Aug 24, 2020Updated 5 years ago