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:
- ☆12Updated 5 months ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 8 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 2 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year
- Robust NN MD simulator☆20Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆103Updated 3 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 2 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆63Updated 2 weeks ago
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 6 months ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- GNN property predictor -> molecular generator☆23Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆45Updated this week
- The architector python package - for 3D metal complex design. C22085☆64Updated 2 weeks ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 5 months ago
- An ecosystem for digital reticular chemistry☆49Updated 11 months ago
- ☆14Updated last year
- Helpers for working with pymatgen structure graphs.☆12Updated 6 months ago
- A software for automating materials science computations☆31Updated 2 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year