learningmatter-mit / liflowLinks
Flow matching for accelerated simulation of atomic transport
☆52Updated last month
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"☆38Updated 11 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 7 months ago
- MACE-OFF23 models☆53Updated 10 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆56Updated 2 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆70Updated 6 months 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
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Algorithms to analyze and predict molecular structures☆24Updated 5 months ago
- ☆65Updated last month
- MLP training for molecular systems☆54Updated last week
- ☆43Updated 2 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆25Updated last month
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆15Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- ☆32Updated 2 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Force-field-enhanced Neural Networks optimized library☆64Updated last week
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆23Updated 3 years ago
- G-SchNet extension for SchNetPack☆63Updated 3 weeks ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆25Updated 8 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- train and use graph-based ML models of potential energy surfaces☆114Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last week
- Official implementation of DeepDFT model☆85Updated 2 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- A package for all physics based/related models☆53Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated this week