GNN property predictor -> molecular generator
☆32Aug 14, 2025Updated 6 months ago
Alternatives and similar repositories for inv-design
Users that are interested in inv-design are comparing it to the libraries listed below
Sorting:
- ☆13Dec 14, 2024Updated last year
- ☆12Apr 9, 2025Updated 10 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated last year
- ☆10Sep 26, 2025Updated 5 months ago
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆12May 1, 2025Updated 10 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- ☆15Jul 21, 2025Updated 7 months ago
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆25Dec 30, 2025Updated 2 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- Code for the paper "Molecule Design by Latent Space Energy-based Modeling and Gradual Distribution Shifting" in UAI 2023☆15Nov 15, 2023Updated 2 years ago
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆18Jan 21, 2025Updated last year
- 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
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated last year
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆28Feb 10, 2026Updated 3 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 5 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Dec 14, 2025Updated 2 months ago
- JAX implementation of the NequIP neural network interatomic potential☆16Feb 24, 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☆22Feb 28, 2026Updated last week
- ML potentials via transfer learning☆25Feb 11, 2026Updated 3 weeks ago
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆23Updated this week
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Feb 23, 2026Updated last week
- Generate symmetrized force constants☆26Feb 24, 2026Updated last week
- Atomistic machine learning models you can use everywhere for everything☆36Updated this week
- More efficient and faster version of pyscal☆28Jan 27, 2026Updated last month
- ☆24Nov 1, 2024Updated last year
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆95Sep 20, 2025Updated 5 months ago
- MatDeepLearn for DOS prediction☆26Aug 11, 2022Updated 3 years ago
- 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
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- Atomistic simulation hands on tutorial on Matlantis☆64Aug 7, 2025Updated 7 months ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆32Feb 11, 2026Updated 3 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- ☆31Updated this week