deepmodeling / deepks-kitLinks
a package for developing machine learning-based chemically accurate energy and density functional models
☆113Updated 5 months ago
Alternatives and similar repositories for deepks-kit
Users that are interested in deepks-kit are comparing it to the libraries listed below
Sorting:
- ☆62Updated 10 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆180Updated last month
- ☆108Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆73Updated last month
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆90Updated last month
- DeePMD-kit plugin for various graph neural network models☆49Updated this week
- Generating Deep Potential with Python☆70Updated this week
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆49Updated 2 years ago
- Official implementation of DeepDFT model☆84Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆93Updated last year
- Atomic interaction potentials based on artificial neural networks☆122Updated 2 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆53Updated last month
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆67Updated 2 months ago
- Space Group Informed Transformer for Crystalline Materials Generation☆118Updated 3 months ago
- A Python library for building atomic neural networks☆120Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- 2nd generation of the Deep Potential GENerator☆40Updated 3 weeks ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆125Updated 5 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆183Updated 2 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆125Updated this week
- Matbench: Benchmarks for materials science property prediction☆170Updated last year
- Python Cp2k interface☆99Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆84Updated 2 weeks ago
- Molecular structure optimizer☆126Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆126Updated 2 weeks ago
- MACE foundation models (MP, OMAT, Matpes)☆153Updated last month