molecular point group symmetry lib
☆21May 25, 2026Updated 5 months ago
Alternatives and similar repositories for pymsym
Users that are interested in pymsym are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month
- FIRECODE: a computational chemistry workflow driver and modular hub☆23Aug 19, 2026Updated 2 months ago
- Reaction Model MetaData (RMMD) is a schema and file format for sharing reaction models and their provenance.☆11Oct 9, 2026Updated 3 weeks ago
- Data for QM9 molecules and reactions with 76 functionals and 3 basis sets☆12Sep 6, 2022Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 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.
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20Oct 19, 2026Updated 2 weeks ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 8 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆26Updated this week
- ☆98Oct 10, 2026Updated 3 weeks ago
- UMA – Pysisyphus Interface☆13Oct 2, 2026Updated 3 weeks ago
- Similarity pruning engine for conformational ensembles☆24Apr 28, 2026Updated 6 months ago
- Fast continuum solvation based on domain decomposition☆33Oct 6, 2026Updated 3 weeks ago
- ☆14Oct 10, 2024Updated 2 years ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated last month
- 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.
- ☆81Dec 15, 2025Updated 10 months ago
- ☆10Apr 19, 2026Updated 6 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆25Sep 30, 2026Updated last month
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆179Updated this week
- A python package for efficient conformer sampling for transition states☆31Oct 19, 2026Updated last week
- Workflow for CONNectivity preserving Geometry Optimization☆12Sep 2, 2021Updated 5 years ago
- ☆26Dec 11, 2024Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 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.
- Computational High-Entropy Alloy Tools☆11May 1, 2023Updated 3 years ago
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆22Oct 21, 2026Updated last week
- I can't believe it's NonAbelian!☆33Updated this week
- Scalable 2D GNN framework for molecular property prediction☆13Feb 4, 2026Updated 8 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆22Dec 4, 2025Updated 10 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆28Sep 26, 2026Updated last month
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆19Aug 14, 2024Updated 2 years ago
- Quantum chemical simulation in Julia☆10Aug 15, 2020Updated 6 years ago
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Repo for distillation of chemical knowledge into python code☆13Sep 28, 2026Updated last month
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 9 months ago
- MLP training for molecular systems☆62Updated this week
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆21Oct 7, 2026Updated 3 weeks ago
- ☆24Aug 23, 2026Updated 2 months ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 6 months ago
- A Python package for data-mining the QM9 dataset☆21Mar 14, 2025Updated last year