lanl / LAVALinks
Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with LAMMPS and VASP. The name Lava is derived from the “La” in LAMMPS and “va” in VASP. It provides a set of classes and functions to generate configurations, run lammps/vasp calculation, retrieve the output, postp…
☆16Updated 3 years ago
Alternatives and similar repositories for LAVA
Users that are interested in LAVA are comparing it to the libraries listed below
Sorting:
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆22Updated 2 years ago
- zeo++ fork of the LSMO☆15Updated 2 years ago
- ☆26Updated 6 months ago
- ☆17Updated 4 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- ☆44Updated 5 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- LAMMPS plugin for AiiDA☆25Updated this week
- A command line tool written in Python/C++ for finding optimized SQS structures☆49Updated 2 weeks ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- machine learning interatomic potentials aiida plugin☆10Updated last week
- 2017-09-26 Linux source.☆14Updated 3 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- ☆17Updated 4 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 9 months ago