ibayashi-hikaru / allegro-legatoLinks
Robust NN MD simulator
☆20Updated last year
Alternatives and similar repositories for allegro-legato
Users that are interested in allegro-legato are comparing it to the libraries listed below
Sorting:
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 4 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆73Updated 2 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
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 6 months ago
- ☆12Updated 3 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated 2 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- ☆32Updated 4 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆18Updated last year
- Force-field-enhanced Neural Networks optimized library☆57Updated last week
- Training Neural Network potentials through customizable routines in JAX.☆36Updated 3 weeks ago
- ☆23Updated last year
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- The architector python package - for 3D metal complex design. C22085☆61Updated last week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆16Updated 2 months ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated last week
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Higher-order equivariant neural networks for charge density prediction in materials☆59Updated 4 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- A light-weight PyTorch extension for equivariant deep learning☆17Updated 4 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆21Updated last month
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆25Updated this week
- ☆27Updated last month
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆48Updated 11 months ago