DYang90 / PyAmespLinks
An ASE interface to Amesp
☆12Updated last year
Alternatives and similar repositories for PyAmesp
Users that are interested in PyAmesp are comparing it to the libraries listed below
Sorting:
- ☆15Updated 2 years ago
- ☆19Updated 3 years ago
- ☆20Updated last year
- 2017-09-26 Linux source.☆13Updated 3 years ago
- eXtended Equivairant Graph Neural Network☆13Updated last month
- A script for calculating Fermi-Softness.☆13Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆19Updated 6 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated this week
- A Python package for enhancing VASP AIMD simulations and analysis☆12Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- ☆11Updated 5 years ago
- ☆16Updated last month
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- ☆26Updated 2 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated 11 months ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆21Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 5 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆29Updated 7 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆14Updated 2 weeks ago