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11 search results found
Deepmd Kit
⭐
1,303
A deep learning package for many-body potential energy representation and molecular dynamics
Pyiron
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316
pyiron - an integrated development environment (IDE) for computational materials science.
Beautiful Atoms
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102
Python module for drawing and rendering beautiful atoms and molecules using Blender.
Pwtools
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53
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
Gdpy
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41
Generating Deep Potential with Python
Pysages
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33
Python Suite for Advanced General Ensemble Simulations
Io_export_ase
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20
Blender ASE Export Script
Opengsq Python
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20
Python library designed for querying game servers. It supports 23 different query protocols and has been downloaded over 27,000 times.
Maze Sim
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12
This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate the calculations required to determine their properties.
Organisms
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6
The Otago Research Genetic Algorithm for Nanoclusters, Including Structural Methods and Similarity (Organisms) program is a genetic algorithm designed to globally optimise nanoclusters (also known as clusters or nanoparticles)
Atst Tools
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5
Advanced ASE Transition State Tools for ABACUS
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