A template for Python packages. Developed by the @quantum-accelerators
☆63Sep 1, 2026Updated this week
Alternatives and similar repositories for template
Users that are interested in template are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.☆13May 16, 2026Updated 3 months ago
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Aug 31, 2026Updated last week
- 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.
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- ☆28Apr 17, 2026Updated 4 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- Tutorial on LLMs and agents☆32Sep 10, 2025Updated 11 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆24May 18, 2026Updated 3 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 4 months ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆14Aug 31, 2026Updated last week
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- ☆65Nov 25, 2024Updated last year
- 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.
- ☆377Jul 28, 2026Updated last month
- Tools to facilitate NLP of scientific literature☆19Nov 29, 2021Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆39Apr 29, 2025Updated last year
- Agentic framework for computational chemistry and materials science workflows☆151Updated this week
- Live reloadable remote function management in Python☆11May 28, 2025Updated last year
- ☆25Mar 8, 2023Updated 3 years ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Jul 6, 2026Updated 2 months ago
- mordred web interface☆17Dec 9, 2022Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Aug 24, 2026Updated 2 weeks ago
- Modular deep learning framework for chemical reactions☆74May 12, 2026Updated 3 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 11 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆288Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆106Jul 2, 2026Updated 2 months ago
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆13Oct 7, 2023Updated 2 years ago
- ☆11Feb 2, 2024Updated 2 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆30May 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.
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 2 months ago
- ☆54Apr 2, 2024Updated 2 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 3 months ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 2 months ago
- jobflow is a library for writing computational workflows.☆127Aug 31, 2026Updated last week
- atomate2 is a library of computational materials science workflows☆345Aug 31, 2026Updated last week