htang113 / Multi-task-electronicLinks
This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy".
☆22Updated 9 months ago
Alternatives and similar repositories for Multi-task-electronic
Users that are interested in Multi-task-electronic are comparing it to the libraries listed below
Sorting:
- ☆46Updated 3 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆49Updated this week
- Official implementation of DeepDFT model☆80Updated 2 years ago
- ☆50Updated 10 months ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated 3 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆51Updated 4 months ago
- ☆27Updated last month
- ☆82Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- MACE-OFF23 models☆40Updated 5 months ago
- AI-enhanced computational chemistry☆95Updated 2 weeks ago
- A text-guided diffusion model for crystal structure generation☆62Updated last month
- Object-oriented refactoring of the YARP package☆15Updated last month
- ⚛ download and manipulate atomistic datasets☆46Updated 7 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated 10 months ago
- Automated discovery of reaction Mechanisms and Kinetics☆23Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 3 months ago
- ☆29Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- ☆59Updated 2 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆111Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆99Updated 2 weeks ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆20Updated 2 years ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- DeePMD-kit plugin for various graph neural network models☆47Updated last week