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Search results for python atomistic simulations
atomistic-simulations
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11 search results found
Awesome Python Chemistry
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971
A curated list of Python packages related to chemistry
Nequip
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478
NequIP is a code for building E(3)-equivariant interatomic potentials
Awesome Materials Informatics
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310
Curated list of known efforts in materials informatics = modern materials science
Jarvis
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260
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94A
Allegro
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169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Chgnet
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163
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Polyply_1.0
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103
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Cube Toolz
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24
Python tool to manipulate Gaussian cube files
Dpti
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13
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Asetk
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10
Toolkit using the Atomistic Simulation Environment (ASE)
Pycrystal
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9
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
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