A template for Python packages. Developed by the @quantum-accelerators
☆64May 16, 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:
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- Python API for the ILThermo 2.0 database with SMILES support☆12May 2, 2025Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- 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.
- An ecosystem for digital reticular chemistry☆53Sep 10, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆100Apr 16, 2026Updated last month
- ☆24Apr 17, 2026Updated last month
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated this week
- Tutorial on LLMs and agents☆30Sep 10, 2025Updated 8 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…☆13Apr 27, 2026Updated 3 weeks ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆11Nov 17, 2023Updated 2 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆77Apr 21, 2026Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 weeks ago
- 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.
- ☆64Nov 25, 2024Updated last year
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 5 months ago
- Live reloadable remote function management in Python☆11May 28, 2025Updated 11 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Apr 27, 2026Updated 3 weeks ago
- Tools to facilitate NLP of scientific literature☆19Nov 29, 2021Updated 4 years ago
- mordred web interface☆17Dec 9, 2022Updated 3 years ago
- ☆309Mar 22, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆307May 11, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆262Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Updated this week
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 9 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- How good are LLMs at chemistry?☆138Jan 26, 2026Updated 3 months ago
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆13Oct 7, 2023Updated 2 years ago
- ☆12Feb 2, 2024Updated 2 years ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Oct 24, 2025Updated 6 months ago
- ☆25Mar 8, 2023Updated 3 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- python API for rowan☆20May 13, 2026Updated last week
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Sep 29, 2025Updated 7 months ago
- ☆25Jan 22, 2025Updated last year
- ☆49Apr 2, 2024Updated 2 years ago
- Chemical intuition for surface science in a package.☆61May 8, 2026Updated last week
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 3 months ago
- Library first implementation of the D3 dispersion correction☆81May 6, 2026Updated 2 weeks ago