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Projects sharing features with HamGNN
11 open-source projects similar to quantumlab-zy/hamgnn, ranked by shared indexed features. Tags may describe platforms or build tools rather than the same primary purpose. Check each project’s use case, license, and deployment requirements before treating it as a replacement.
- acesuit/acehamiltonians.jl
ACEsuit/ACEhamiltonians.jl
The ACEhamiltonians package is a Julia package that provides tools for constructing, fitting, and predicting self-consistent Hamiltonian and overlap matrices in solid-state systems. It is based on the atomic cluster expansion (ACE) approach and the associated ACEsuit package. The ACEhamiltonians…
Julia - aiforgreatgood/charge3net
AIforGreatGood/charge3net
Official implementation of ChargeE3Net, introduced in Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materials.
Python - andreagrisafi/salted
andreagrisafi/SALTED
SALTED: Symmetry-Adapted Learning of Three-dimensional Electron Densities This repository contains an implementation of symmetry-adapted Gaussian Process Regression suitable to perform equivariant learning and prediction of the electron density of molecular and condensed-phase systems, together…
Python - deepmodeling/deepks-kit
deepmodeling/deepks-kit
DeePKS-kit is a program to generate accurate energy functionals for quantum chemistry systems, for both perturbative scheme (DeePHF) and self-consistent scheme (DeePKS).
Python - deepmodeling/dftio
deepmodeling/dftio
dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.
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