Matter Modeling
Shaun Han's user avatar
Shaun Han's user avatar
Shaun Han's user avatar
Shaun Han
  • Member for 2 years, 5 months
  • Last seen this week
  • Ludwigshafen, Germany
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About

Currently working at BASF on machine learning for chemistry. I develop algorithms and machine learning models to accelerate the discovery of new energy materials. I am the developer of the Python package Alloy Catalysis Automated Toolkit (ACAT). I know everything about ASE.

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All Questions Answers
Score Newest
answer
8
Clustering Algorithms with Periodic Boundary Conditions
Jul 15
answer
8
How to calculate Gibbs free energy of adsorption at constant temperature with varying pressures
Jul 31
question
6
How to calculate the surface area of a stepped surface slab in a unit cell? [closed]
Feb 13, 2022
answer
6
Copper FCC structure using ASE (Atomic Simulation Environment) library in python
Jun 15
question
5
How to transform a perturbed surface structure to a reference surface structure?
Aug 7
answer
5
How to model a random distribution of molecules attached to a surface?
May 9
answer
5
How to build a unit cell in ASE?
May 9
answer
5
Ionic relaxation with ASE (Atomic Simulation Environment)
May 11
answer
5
Atomic Simulation Environment (ASE) Modelling. Adding additional layer
May 19
answer
5
How to determine dimensionality of a structure with pymatgen?
Jul 10
Top network posts
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172
Understand Python swapping: why is a, b = b, a not always equivalent to b, a = a, b?
16
Fastest way to sample most numbers with minimum difference larger than a value from a Python list
16
Numpyic way to sort an ndarray clockwise?
11
Topology-matching algorithm for finding 2D lattice in a 3D lattice
10
"Pythonic" way to return elements from an iterable as long as a condition based on previous element is true

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