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…
☆17Updated 3 years ago
Alternatives and similar repositories for LAVA
Users that are interested in LAVA are comparing it to the libraries listed below
Sorting:
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated 2 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Updated 4 years ago
- zeo++ fork of the LSMO☆23Updated 3 years ago
- ☆21Updated 4 years ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- ☆17Updated 5 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆23Updated 2 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Updated last month
- ☆18Updated 3 years ago
- ☆17Updated 8 months 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
- LAMMPS plugin for AiiDA☆27Updated 2 weeks ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year
- ☆73Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- Quick tools for materials chemistry☆19Updated last year