Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
☆59Sep 25, 2023Updated 2 years ago
Alternatives and similar repositories for GASP-python
Users that are interested in GASP-python are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- ☆11Dec 19, 2016Updated 9 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Feb 3, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A lite tool for monitoring convergence in VASP relaxation☆17Jul 4, 2024Updated last year
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- ☆11Aug 11, 2016Updated 9 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 5 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- Solvation model for the plane wave DFT code VASP.☆175Oct 1, 2025Updated 6 months ago
- Materials Interface: methods in computational materials science☆26Mar 28, 2017Updated 9 years ago
- A python interface of NEP☆69Oct 27, 2025Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆261Jul 18, 2024Updated last year
- CrySPY is a crystal structure prediction tool written in Python.☆150Oct 6, 2025Updated 6 months ago
- ☆23Jul 23, 2019Updated 6 years 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
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 6 years ago
- Derivative structure enumeration library☆83Nov 16, 2024Updated last year
- A simple, robust and flexible just-in-time job management framework in Python.☆181Apr 6, 2026Updated 3 weeks ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- A code for generating irreducible site-occupancy configurations☆55Dec 19, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆72Mar 15, 2024Updated 2 years ago
- Manipulating VASP files with Python.☆295Jun 19, 2022Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆140Apr 14, 2026Updated 2 weeks ago
- Materials informatics framework for ab initio data repositories☆18Aug 16, 2022Updated 3 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- ☆19May 30, 2019Updated 6 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
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆30Aug 6, 2021Updated 4 years ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆24Oct 9, 2019Updated 6 years ago
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- materials.sh☆10Sep 8, 2019Updated 6 years ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- ☆19Oct 24, 2018Updated 7 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆111Feb 22, 2022Updated 4 years ago