eltonpan / zeosyn_genLinks
DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
☆13Updated this week
Alternatives and similar repositories for zeosyn_gen
Users that are interested in zeosyn_gen are comparing it to the libraries listed below
Sorting:
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Updated 7 months ago
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 9 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆11Updated 2 months ago
- ☆26Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 10 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Reproduction of CGCNN for predicting material properties☆23Updated 2 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 5 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆21Updated 5 months ago
- JAX implementation of the NequIP neural network interatomic potential☆14Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆64Updated this week
- ☆28Updated 2 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- ☆14Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Robust NN MD simulator☆20Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated last week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆33Updated 5 years ago
- ☆26Updated 10 months ago
- PyTorch/PyG implementation of M3GNet☆10Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 6 months ago
- A software for automating materials science computations☆31Updated 3 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago