`quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
☆29Jun 15, 2026Updated this week
Alternatives and similar repositories for quansino
Users that are interested in quansino are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate symmetrized force constants☆28Jun 9, 2026Updated last week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆25May 26, 2026Updated 3 weeks ago
- Repository to host supporting information and code samples for Accelerated DFT☆38Apr 29, 2025Updated last year
- Reproduction of CGCNN for predicting material properties☆27Jun 11, 2026Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years 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.
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 8 months ago
- Design of metal-organic frameworks using deep dreaming approaches☆21Dec 2, 2025Updated 6 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆17Feb 6, 2025Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆20Sep 3, 2025Updated 9 months ago
- ☆23Mar 18, 2024Updated 2 years ago
- ☆53Updated this week
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆33Jul 28, 2025Updated 10 months ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26May 5, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Apr 9, 2026Updated 2 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 3 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 9 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆48Feb 20, 2026Updated 3 months ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆10Jul 8, 2025Updated 11 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- zeo++ fork of the LSMO☆25Dec 19, 2022Updated 3 years ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆232Updated this week
- 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.
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 2026Updated 2 weeks ago
- ☆18May 22, 2025Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- A julia package for the manipulation of crystal net representations and topology☆56May 1, 2026Updated last month
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆38May 30, 2026Updated 2 weeks ago
- A toolkit for visualizations in materials informatics.☆316Jun 11, 2026Updated last week
- Tools for machine learnt interatomic potentials☆47Apr 27, 2026Updated last month
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- ☆111Jun 5, 2026Updated last week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 11 months ago
- Active Learning for Machine Learning Potentials☆68Feb 3, 2026Updated 4 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Jun 5, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆101Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆68Apr 26, 2026Updated last month
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆19Dec 4, 2025Updated 6 months ago
- Code for automated fitting of machine learned interatomic potentials.☆151Jun 1, 2026Updated 2 weeks ago