nec-research / ictpLinks
Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".
☆16Updated 2 months ago
Alternatives and similar repositories for ictp
Users that are interested in ictp are comparing it to the libraries listed below
Sorting:
- Data Science for Materials - Collection of Open Educational Resources☆16Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆54Updated 3 months ago
- Force-field-enhanced Neural Networks optimized library☆59Updated last month
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 7 months ago
- MLP training for molecular systems☆54Updated last month
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆20Updated 6 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆22Updated last week
- Chemical intuition for surface science in a package.☆42Updated 3 weeks ago
- ⚛ download and manipulate atomistic datasets☆47Updated 2 weeks ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Updated 6 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Alchemical machine learning interatomic potentials☆31Updated 11 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- ☆29Updated this week
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 2 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆15Updated 2 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- The architector python package - for 3D metal complex design. C22085☆71Updated 2 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 2 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated 2 weeks ago
- Atomistic machine learning models you can use everywhere for everything☆28Updated last week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆46Updated this week
- Implementing PaiNN in Pytorch Geometric☆15Updated 3 years ago
- An ecosystem for digital reticular chemistry☆51Updated last year