matthewghgriffiths / fastoverlap
Algorithms for fast alignment of structures in finite and periodic systems.
☆12Updated 2 years ago
Alternatives and similar repositories for fastoverlap:
Users that are interested in fastoverlap are comparing it to the libraries listed below
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 5 years ago
- ☆31Updated 4 years ago
- A modular electronic structure theory code☆21Updated 6 years ago
- ☆21Updated 5 years ago
- Benchmark data for density-functional theory method development.☆14Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆18Updated 3 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- An API for the Polarizable Continuum Model☆33Updated last year
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆17Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- Amons-based quantum machine learning for quantum chemistry☆24Updated 2 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 3 years ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated this week
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Tools to interface ChIMES with various external codes.☆22Updated 8 months ago
- Computational Chemistry☆19Updated 5 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- This is a mirror. Please check our main website on gitlab.☆29Updated this week
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆12Updated 6 years ago
- Finite element methods for electronic structure calculations on small systems☆37Updated last week
- N-Dimensional MD engine with symmetry group constraints written in C☆47Updated 9 months ago
- Nudged-Elastic Band implementation in python☆24Updated 8 years ago