Fung-Lab / StructRepGen
Atomic Structure Generation from Reconstructing Structural Fingerprints
☆14Updated 2 years ago
Alternatives and similar repositories for StructRepGen:
Users that are interested in StructRepGen are comparing it to the libraries listed below
- ☆31Updated 4 years ago
- Split a MOF into its building blocks.☆21Updated 2 years ago
- Robust NN MD simulator☆19Updated last year
- Text-based modeling of materials.☆27Updated last month
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆34Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 9 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆38Updated 7 months ago
- ☆10Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆38Updated 5 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆25Updated 4 months ago
- A light-weight PyTorch extension for equivariant deep learning☆15Updated 5 months ago
- ☆25Updated 2 years ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆13Updated 3 years ago
- A repo to finetune NNIPs by training on observables☆13Updated 9 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Updated 2 years ago
- A software for automating materials science computations☆30Updated 6 months ago
- ☆16Updated 5 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆43Updated 2 months ago
- Alchemical machine learning interatomic potentials☆13Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆35Updated 5 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 3 years ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆29Updated 3 weeks ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆43Updated last year
- open data sets for machine learning pertaining to porous materials☆25Updated last year
- An ecosystem for digital reticular chemistry☆44Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆16Updated last month
- ☆11Updated 2 months ago