xqh19970407 / InvDesFlowView external linksLinks
InvDesFlow for the inverse design of high-temperature superconducting materials, integrating generative models, stability models, superconducting classification models, and critical temperature prediction models, along with the associated data. Related paper: AI-accelerated discovery of high critical temperature superconductors.
☆20Jun 23, 2025Updated 7 months ago
Alternatives and similar repositories for InvDesFlow
Users that are interested in InvDesFlow are comparing it to the libraries listed below
Sorting:
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆25Dec 30, 2025Updated last month
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 3 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆24Feb 14, 2025Updated 11 months ago
- ☆12May 13, 2023Updated 2 years ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆86Jan 13, 2026Updated last month
- Manipulation Architecture for Goal Planning, Inference, and Execution☆10Dec 16, 2025Updated last month
- StraWBerryPy (Single-poinT and local invaRiAnts for Wannier Berriologies in Python) is a Python package to calculate topological invarian…☆14Sep 29, 2025Updated 4 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Dec 27, 2025Updated last month
- ☆12Apr 9, 2025Updated 10 months ago
- do the performance test of ABACUS☆16Feb 6, 2026Updated last week
- The latest documentation for the Materials Project.☆12Jan 29, 2026Updated 2 weeks ago
- A collection of workflows that are built with DFlow.☆11May 13, 2024Updated last year
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated 11 months ago
- 北京大学物理化学实验报告写作的参考模板。☆10Jan 10, 2021Updated 5 years ago
- ☆10Jun 30, 2022Updated 3 years ago
- try to train the FoundationPose's refiner☆17Mar 17, 2025Updated 10 months ago
- ☆11Nov 10, 2020Updated 5 years ago
- ☆11Apr 27, 2023Updated 2 years ago
- ☆14Nov 25, 2024Updated last year
- Simulating the fractional quantum Hall effect with neural network variational Monte Carlo☆19Sep 12, 2025Updated 5 months ago
- PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structur…☆27Jan 24, 2026Updated 2 weeks ago
- FDMNES☆10Jan 28, 2021Updated 5 years ago
- The codes calculate energy spectrum, Chern number, particle partition entanglement and quantum metric of the band of the twisted bilayer …☆14Oct 27, 2024Updated last year
- Coming Soon...☆10Mar 14, 2022Updated 3 years ago
- ☆16Feb 3, 2025Updated last year
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 4 months ago
- Reinforcement Learning for Improving Chemical Reaction Performance☆13Aug 26, 2025Updated 5 months ago
- Abinitio Dynamical Vertex Approximation☆15Dec 17, 2019Updated 6 years ago
- ☆13Aug 11, 2025Updated 6 months ago
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆12Mar 11, 2025Updated 11 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated 9 months ago
- A package for creating a matrix product state (MPS) from a free fermion (Gaussian) state.☆10Dec 6, 2021Updated 4 years ago
- ☆13Mar 1, 2022Updated 3 years ago
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 5 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- ☆20Apr 5, 2025Updated 10 months ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- 2D ipeps code, including simple, full and variational update//arxiv.org/abs/1711.07584☆14Apr 19, 2018Updated 7 years ago