The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, we propose InvDesFlow-AL, an active learning-based generative framework for inverse materials design, which iteratively optimizes material generation towards desired properties.
☆25Dec 30, 2025Updated 2 months ago
Alternatives and similar repositories for InvDesFlow-AL
Users that are interested in InvDesFlow-AL are comparing it to the libraries listed below
Sorting:
- PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structur…☆29Jan 24, 2026Updated last month
- ML potentials via transfer learning☆25Feb 11, 2026Updated 3 weeks ago
- ☆13Dec 14, 2024Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 5 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- WanTiBEXOS code repository☆16Feb 3, 2026Updated last month
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 8 months ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆18Jan 21, 2025Updated last year
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆15Oct 20, 2025Updated 4 months ago
- JAX implementation of the NequIP neural network interatomic potential☆16Feb 24, 2026Updated last week
- InvDesFlow for the inverse design of high-temperature superconducting materials, integrating generative models, stability models, superco…☆20Jun 23, 2025Updated 8 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆28Feb 10, 2026Updated 3 weeks ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆42Feb 25, 2026Updated last week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆31Updated this week
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆25Aug 26, 2022Updated 3 years ago
- Deep Potential Evolution Accelerator☆22Updated this week
- Reproduction of CGCNN for predicting material properties☆23Updated this week
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- Repo for the paper publishing the superconductor database with 3D crystal structures.☆24Nov 21, 2024Updated last year
- Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum☆29Nov 7, 2025Updated 3 months ago
- More efficient and faster version of pyscal☆28Jan 27, 2026Updated last month
- ☆24Nov 1, 2024Updated last year
- Machine Learned Interatomic Potential Tools☆24Updated this week
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆23Mar 7, 2025Updated last year
- GNN property predictor -> molecular generator☆32Aug 14, 2025Updated 6 months ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆32Feb 11, 2026Updated 3 weeks ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆62Feb 5, 2026Updated last month
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆55Nov 26, 2025Updated 3 months ago
- Simulation package for light-matter interaction.☆25May 1, 2025Updated 10 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 6 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Grand canonical optimization of grain boundary phases.☆32May 9, 2025Updated 9 months ago
- 收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.☆38Dec 23, 2025Updated 2 months ago
- A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations☆31Jul 11, 2025Updated 7 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- ☆43Updated this week