Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
☆45Aug 13, 2019Updated 6 years ago
Alternatives and similar repositories for SOAPLite
Users that are interested in SOAPLite are comparing it to the libraries listed below
Sorting:
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 7 years ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆462Sep 27, 2025Updated 5 months ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 5 years ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆386Jan 30, 2026Updated last month
- Algorithms for fast alignment of structures in finite and periodic systems.☆15Aug 11, 2022Updated 3 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Apr 1, 2022Updated 3 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 7 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- Julia Library for Interatomic Potentials☆88Apr 14, 2025Updated 11 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Deep Tensor Neural Network☆78Jul 11, 2017Updated 8 years ago
- Data mining for materials science☆576Mar 9, 2026Updated last week
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 10 months ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆118Jun 28, 2024Updated last year
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago
- ☆19Oct 24, 2018Updated 7 years ago
- ☆23May 1, 2023Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Mar 6, 2026Updated 2 weeks ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 2 years ago
- ☆22Aug 25, 2023Updated 2 years ago
- ☆31Apr 16, 2018Updated 7 years ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Jun 12, 2020Updated 5 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆79Feb 24, 2021Updated 5 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- ☆73Mar 19, 2021Updated 5 years ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆61Mar 11, 2026Updated last week
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- C library for finding and handling crystal symmetries☆357Dec 28, 2025Updated 2 months ago
- ☆24Nov 1, 2023Updated 2 years ago