eltonpan / zeosyn_genLinks
DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)
☆16Updated last week
Alternatives and similar repositories for zeosyn_gen
Users that are interested in zeosyn_gen are comparing it to the libraries listed below
Sorting:
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Updated 10 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆22Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Reproduction of CGCNN for predicting material properties☆23Updated 2 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- ☆28Updated 5 months ago
- ☆34Updated 2 weeks ago
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 8 months ago
- A RL framework for Crystal Structure Generation using GRPO☆36Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆17Updated 2 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆13Updated 5 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- ☆35Updated 3 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Flow matching for accelerated simulation of atomic transport☆53Updated 2 months ago
- An overview of literature that discusses the use of machine learning for atomistic simulations☆45Updated 2 years ago
- ☆35Updated 3 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆85Updated last week
- A collection of files related to machine learning force fields☆23Updated 2 years ago