SAITPublic / MLFF-FrameworkLinks
This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework
☆39Updated 2 years ago
Alternatives and similar repositories for MLFF-Framework
Users that are interested in MLFF-Framework are comparing it to the libraries listed below
Sorting:
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆217Updated this week
- ☆117Updated last month
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Updated 11 months ago
- train and use graph-based ML models of potential energy surfaces☆119Updated last month
- A text-guided diffusion model for crystal structure generation☆74Updated 8 months ago
- Official implementation of DeepDFT model☆87Updated 2 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆61Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- ☆43Updated 2 years ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 4 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆82Updated last month
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆94Updated 4 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated last week
- MACE-OFF23 models☆59Updated last year
- ☆24Updated last year
- A Python package to perform a chemical motif characterization of short-range order.☆25Updated 6 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆48Updated 2 months ago
- ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…☆29Updated 5 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆58Updated 4 months ago
- Collection of tutorials to use the MACE machine learning force field.☆51Updated 2 weeks ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- ☆32Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆134Updated this week
- ☆42Updated last week
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆25Updated 3 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆146Updated 2 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Updated this week
- Flow matching for accelerated simulation of atomic transport☆56Updated 3 months ago