deepmodeling / deepks-kitLinks
a package for developing machine learning-based chemically accurate energy and density functional models
☆117Updated 9 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:
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- ☆63Updated last year
- ☆112Updated this week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆101Updated last week
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Updated 4 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆129Updated last week
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Updated 5 months ago
- DeePMD-kit plugin for various graph neural network models☆52Updated this week
- Generating Deep Potential with Python☆72Updated this week
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆79Updated last week
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆159Updated 3 weeks ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆186Updated 2 weeks ago
- 2nd generation of the Deep Potential GENerator☆40Updated 2 months ago
- ☆112Updated 7 months ago
- Python Cp2k interface☆100Updated 3 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 4 months ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Updated 7 years ago
- A Python library for building atomic neural networks☆122Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆191Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- Molecular structure optimizer☆130Updated 3 years ago
- A collection of Neural Network Models for chemistry☆179Updated last month
- General purpose tools for high-throughput catalysis☆102Updated 8 months ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- Atomic interaction potentials based on artificial neural networks☆126Updated last month
- Deprecated - see `pair_nequip_allegro`☆44Updated 9 months ago
- Official implementation of DeepDFT model☆87Updated 2 years ago