htang113 / Multi-task-electronicLinks
This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy".
☆25Updated last year
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:
- ☆52Updated 3 years ago
- Flow matching for accelerated simulation of atomic transport☆56Updated 3 months ago
- Object-oriented refactoring of the YARP package☆25Updated 2 months ago
- ☆56Updated 3 months ago
- A text-guided diffusion model for crystal structure generation☆74Updated 8 months ago
- Official implementation of DeepDFT model☆87Updated 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
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Updated last week
- MACE-OFF23 models☆59Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆57Updated 4 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Updated 11 months ago
- ☆32Updated this week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 9 months ago
- ☆24Updated last year
- The architector python package - for 3D metal complex design. C22085☆80Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆51Updated 2 weeks ago
- A Reinforcement Framework for Inverse Design of MOFs☆34Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆31Updated 5 years ago
- Active Learning for Machine Learning Potentials☆63Updated this week