A collection of scripts for producing and analyzing simulations, for computational materials science.
☆11Jun 10, 2015Updated 10 years ago
Alternatives and similar repositories for matcalc
Users that are interested in matcalc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scripts for building binary release bundle for Linux and Mac.☆11Feb 12, 2024Updated 2 years ago
- My completed PhD Thesis on Understanding Crystal Growth☆14Jan 6, 2023Updated 3 years ago
- A set of python scripts for automating iterative the iterative Boltzmann inversion method using LAMMPS.☆13Jun 10, 2015Updated 10 years ago
- A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.☆12Feb 1, 2024Updated 2 years ago
- Automatic Topological Generator for Framework Structures☆19Mar 20, 2018Updated 8 years ago
- merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project☆25Jul 6, 2019Updated 6 years ago
- Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)☆23Updated this week
- HAL's MD package: Highly Accelerated Large-scale Molecular Dynamics simulations☆24Oct 2, 2025Updated 5 months ago
- A test suite for the VASP electronic structure code☆39Jan 23, 2014Updated 12 years ago
- Python Scripts for data pre- and post-processing (parsing, cleaning and analysis)☆13Jun 9, 2011Updated 14 years ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- ADNI resting-state fMRI analysis scripts☆14Jul 30, 2015Updated 10 years ago
- Software to study polarization and topological properties of crystalline solids☆31Nov 15, 2024Updated last year
- Python tools for working with LAMMPS files☆15Jan 5, 2026Updated 2 months ago
- Unsupervised learning for discovering phase transition for various spin models.☆13Mar 18, 2025Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆25Dec 28, 2022Updated 3 years ago
- Source code summarization using the Software Word Usage Model (SWUM)☆16Apr 27, 2016Updated 9 years ago
- Exact Diagonalization for Hubbard model/Tight-binding model by MatheMatica☆14Jun 1, 2023Updated 2 years ago
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆35Jan 24, 2026Updated last month
- Conversion script to bring neuron models created in Blender into NeuroML format☆17Feb 17, 2026Updated last month
- Various Classical Deep-learning Algorithm coded by Tensorflow and Pytorch framework☆15Sep 23, 2022Updated 3 years ago
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- Computational biology utility scripts☆19Apr 16, 2025Updated 11 months ago
- Phase field model for precipitate aging in ternary analogues to Ni-based superalloys☆38Dec 16, 2020Updated 5 years ago
- All my dotfiles that I port around from system to system with me☆11May 27, 2024Updated last year
- C++ toolkit for use in reading in and analyzing Gromacs files☆13Oct 3, 2020Updated 5 years ago
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆18Updated this week
- Theoretical modelling of doping effects and magnetic field effects on the quantum transport in Graphene.☆14Mar 29, 2013Updated 12 years ago
- Primer of crystal symmetry and space group☆16Jan 7, 2026Updated 2 months ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Mar 9, 2026Updated 2 weeks ago
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆31Nov 30, 2017Updated 8 years ago
- Monte Carlo simulation for classical spin system implemented by metropolics/wolff_cluster... algorithm☆16Sep 25, 2024Updated last year
- Crsytal simulation tools☆10Mar 17, 2026Updated last week
- Set of utilities for using Quantum-Espresso with ASE and ipython notebooks.☆12Jul 31, 2017Updated 8 years ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- ☆16Jan 9, 2025Updated last year
- sample images, examples, and speed tests for trackpy☆23Jul 10, 2025Updated 8 months ago
- Materials for a course on open data at UC Berkeley I School (2013)☆45Oct 25, 2014Updated 11 years ago