learningmatter-mit / liflowLinks
Flow matching for accelerated simulation of atomic transport
☆13Updated 6 months ago
Alternatives and similar repositories for liflow
Users that are interested in liflow are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 8 months 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
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 5 months ago
- A text-guided diffusion model for crystal structure generation☆62Updated 2 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated 11 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated 11 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- Force-field-enhanced Neural Networks optimized library☆57Updated 3 weeks ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆19Updated last year
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆19Updated 4 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated 3 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- ☆33Updated 5 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 11 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- Equivariant machine learning interatomic potentials in JAX.☆74Updated 4 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 6 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- a curated list of resources for everyone interested in learning about digital chemistry☆25Updated 2 months ago
- ☆23Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year
- train and use graph-based ML models of potential energy surfaces☆102Updated 3 weeks ago
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆30Updated 2 weeks ago
- MACE-OFF23 models☆42Updated 6 months ago
- Multimodal aid for mining of chemical reactions from PDFs☆25Updated 2 months ago
- MESS: Modern Electronic Structure Simulations☆36Updated last week