MathieuLeocmach / pybooLinks
A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)
☆31Updated 7 years ago
Alternatives and similar repositories for pyboo
Users that are interested in pyboo are comparing it to the libraries listed below
Sorting:
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- ☆45Updated 5 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Updated last year
- ☆14Updated 6 years ago
- A Python/Fortran order parameter analysis library☆12Updated 4 years ago
- A tool to characterize the local structure of liquid water by geometric order parameters.☆14Updated last year
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆38Updated this week
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated 10 months ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated 2 weeks ago
- A Python library for building atomic neural networks☆120Updated 3 weeks ago
- A Set of Tutorials for the LAMMPS Simulation Package☆36Updated last month
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- A code to compute the radial distribution function☆21Updated 6 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 6 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆18Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- MCMC-based algorithm for sampling surface reconstructions☆37Updated 3 weeks ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆27Updated 3 years ago
- Generating Deep Potential with Python☆70Updated last week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- Code and examples to compute IR spectra from normal mode analysis☆14Updated 3 years ago
- General purpose tools for high-throughput catalysis☆96Updated 5 months ago
- ☆48Updated last week