flaviucipcigan / matgfnLinks
☆11Updated last year
Alternatives and similar repositories for matgfn
Users that are interested in matgfn are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated last year
- ☆12Updated 9 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 3 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated this week
- ☆15Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆73Updated last week
- Robust NN MD simulator☆21Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆57Updated 2 months ago
- Algorithms to analyze and predict molecular structures☆24Updated 5 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- Higher order equivariant graph neural networks for 3D point clouds☆46Updated 2 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- Repository of Quantum Datasets Publicly Available☆54Updated 6 months ago
- Mirror of http://zeoplusplus.org/☆12Updated 7 years ago
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆71Updated 6 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆83Updated 3 weeks ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- ⚛ download and manipulate atomistic datasets☆48Updated 3 weeks ago
- Flow matching for accelerated simulation of atomic transport☆53Updated 2 months ago
- A software for automating materials science computations☆33Updated last month
- ☆34Updated 3 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year