aligns arbitrarily ordered isomers
☆11Jun 19, 2026Updated 4 months ago
Alternatives and similar repositories for arbalign
Users that are interested in arbalign are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Development of High-Throughput Polymer Network Atomistic Simulation☆36Updated this week
- Convert images to Unicode braille character equivalents for Discord, et al.☆13Oct 17, 2019Updated 7 years ago
- AUTOMATON: A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase.☆12Feb 11, 2020Updated 6 years ago
- Python re-implementation of szabo.f☆10Jul 30, 2015Updated 11 years ago
- k-Bags Convolutional Neural Network☆11Jun 8, 2025Updated last year
- 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.
- ☆11May 6, 2021Updated 5 years ago
- A collection of frequency scale factors from various sources.☆17Mar 15, 2023Updated 3 years ago
- Automatic MR based on PySCF☆18Oct 16, 2026Updated 3 weeks ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆62Sep 9, 2026Updated 2 months ago
- ☆48Oct 5, 2024Updated 2 years ago
- An API btw Quantum ESPRESSO and Python☆21Jan 28, 2022Updated 4 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆89Nov 5, 2026Updated last week
- A one-stop-shop for handling data in computational spectroscopy☆19Jan 26, 2026Updated 9 months ago
- Information for the Intro to Cluster System Administration for Non-Sysadmins class☆10Dec 12, 2021Updated 4 years ago
- 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.
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- ☆10Updated this week
- Hungarian / Munkres' algorithm for the linear assignment problem, in Python☆73Mar 20, 2020Updated 6 years ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆30Sep 28, 2026Updated last month
- LLM Batch Processing SDK for Slurm☆14Updated this week
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 6 years ago
- Pocket Survival Guide for Sys Admin - http://psg.skinforum.org/ -☆15Sep 12, 2026Updated 2 months ago
- helPME: an efficient library for particle mesh Ewald☆32Feb 28, 2022Updated 4 years ago
- ☆13Jul 22, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆33May 27, 2020Updated 6 years ago
- This is an old archived repository that we keep for our records. Please use recent GENESIS repository and do not use this one.☆11Sep 15, 2022Updated 4 years ago
- Jammy Key framework☆11Nov 5, 2026Updated last week
- NodeMan is a command line tool to manage nodes in an HPC cluster. It provides an easily extensible framework for system administrators to…☆12Sep 3, 2026Updated 2 months ago
- Performance study for HPC applications across Google, AWS, and Azure clouds ☁️☆13Nov 17, 2025Updated 11 months ago
- Matplotlib tips and examples☆11Jun 9, 2020Updated 6 years ago
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated 4 months ago
- L. N. Kantorovich, User-friendly visualisation program for ab initio DFT codes VASP, SIESTA, QE and QUICKSTEP, 1996-2012, unpublished.☆13Apr 24, 2012Updated 14 years ago
- A Python wrapper for te spectroscopy program PGopher☆14Oct 19, 2023Updated 3 years ago
- 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.
- The Multitenant Apps framework for Open OnDemand☆13Jun 11, 2026Updated 5 months ago
- Official Implementation of the paper: A Complete Recipe for Diffusion Generative Models☆31Nov 1, 2024Updated 2 years ago
- Lectures on Stochastic Thermodynamics (Chem220b)☆13May 4, 2023Updated 3 years ago
- Show differences between directory trees☆15Aug 9, 2025Updated last year
- Estimate scale, rotation, and translation between two sets of 2D points e.g. for multi-touch gestures or calibration☆29Feb 26, 2016Updated 10 years ago
- Generate graphviz dot files from InfiniBand topology dumps.☆17Feb 11, 2024Updated 2 years ago
- iRASPA for macOS☆12Oct 30, 2026Updated last week
Are these results useful?