SimplySQS: An interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT mcsqs
☆22Aug 19, 2026Updated last month
Alternatives and similar repositories for atat-sqs-gui
Users that are interested in atat-sqs-gui are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆20Updated this week
- GUI for running simulations with universal MLIPs (MACE, CHGNet, SevenNet, Nequix, ORB, Allegro, MatterSim, UPET, GRACE, UMA)☆45Updated this week
- Generate symmetrized force constants☆30Updated this week
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆19Updated this week
- This tutorial explains how to use ATAT to generate SQS for disordered alloys. It covers basic steps of creating a unit cell, generating c…☆21May 28, 2023Updated 3 years ago
- 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.
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Sep 1, 2026Updated 2 weeks ago
- ☆17Apr 22, 2025Updated last year
- Machine-learning-driven VASP interface using MACE potentials☆52Aug 8, 2026Updated last month
- ☆17Jul 23, 2026Updated last month
- Generator of polynomial machine learning potentials☆22Updated this week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 months ago
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆29Sep 1, 2026Updated 2 weeks ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 2 months ago
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆19Apr 13, 2026Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 7 months ago
- ☆15Feb 17, 2025Updated last year
- Masgent: Materials Simulation Agent☆27May 7, 2026Updated 4 months ago
- A foundational potential energy dataset for materials☆59Aug 4, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 10 months ago
- Datasets for benchmarking machine learning models for predicting Li-ion migration☆37Jun 5, 2025Updated last year
- ☆79Oct 8, 2024Updated last year
- ☆18Feb 26, 2026Updated 6 months ago
- ☆15Feb 19, 2025Updated last year
- 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.
- 《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。☆24Aug 12, 2026Updated last month
- An application for designing Al-Fe-Co-Cr-Ni high-entropy alloys by combining first-principles calculations and machine learning.☆29May 7, 2026Updated 4 months ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Jun 16, 2026Updated 3 months ago
- Intelligent Scientific Agent for Materials Design☆24Sep 1, 2026Updated 2 weeks ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆17Updated this week
- A flexible and performant framework for training machine learning potentials.☆38Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- Python package for detecting spin space group on top of spglib☆25Oct 29, 2025Updated 10 months ago
- 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.
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆107Jan 28, 2026Updated 7 months ago
- A Benchmark for Extracting Experiments from Scientific Literature | ICML'26 AI4Science!☆17Jul 29, 2026Updated last month
- PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structur…☆38May 29, 2026Updated 3 months ago
- Sum-of-Gaussians Neural Network (SOG-Net) is a lightweight and versatile framework for integrating long-range interactions into machine l…☆35Dec 23, 2025Updated 8 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year