☆12Jan 14, 2026Updated last month
Alternatives and similar repositories for qtoolkit
Users that are interested in qtoolkit are comparing it to the libraries listed below
Sorting:
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆37Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- ☆25Aug 20, 2025Updated 6 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- A foundational potential energy dataset for materials☆51Feb 2, 2026Updated 3 weeks ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 3 months ago
- Computing representations for atomistic machine learning☆78Feb 4, 2026Updated 3 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- Library for Crystal Symmetry in Rust☆69Feb 23, 2026Updated last week
- ☆20May 7, 2024Updated last year
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆25Jan 20, 2026Updated last month
- OpenGLaDOS chatbot using the llama3-70b-8192 and llama-3.3-70b-versatile LLMs.☆10Feb 2, 2026Updated 3 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆90Updated this week
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 2023Updated 2 years ago
- A python library for calculating materials properties from the PES☆131Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- ☆42Feb 13, 2026Updated 2 weeks ago
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated last year
- Compressive sensing lattice dynamics☆32Feb 20, 2025Updated last year
- A graphical user interface for LobsterPy☆20Nov 8, 2025Updated 3 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 11 months ago
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆39Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Feb 18, 2026Updated last week
- ☆18Sep 12, 2023Updated 2 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Feb 16, 2026Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆137Updated this week
- train and use graph-based ML models of potential energy surfaces☆121Feb 20, 2026Updated last week
- Compute neighbor lists for atomistic systems☆74Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆16Updated this week
- Building blocks for scientific data pipelines☆43Updated this week
- A RL framework for Crystal Structure Generation using GRPO☆39Feb 8, 2026Updated 3 weeks ago
- A Schrödinger-Poisson solver for 2D materials with 1D interfaces (wires)☆21Jan 24, 2022Updated 4 years ago
- The PMD Core Ontology (PMDco) official release repository☆30Updated this week
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- jobflow is a library for writing computational workflows.☆118Updated this week
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Feb 28, 2024Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago