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Shaun Han's user avatar
Shaun Han's user avatar
Shaun Han's user avatar
Shaun Han
  • Member for 2 years, 11 months
  • Last seen this week
9 votes
Accepted

How to calculate Gibbs free energy of adsorption at constant temperature with varying pressures

8 votes
Accepted

Clustering Algorithms with Periodic Boundary Conditions

8 votes
Accepted

Atomic Simulation Environment (ASE) Modelling. Adding additional layer

7 votes

Copper FCC structure using ASE (Atomic Simulation Environment) library in python

7 votes
Accepted

How to build a unit cell in ASE?

6 votes

How to model a random distribution of molecules attached to a surface?

6 votes
Accepted

How to read a poscar file which is a surface and add adsorbates using ASE

6 votes
Accepted

Interstitial adsorbates

5 votes

How to put adsorbate on the surface by ASE

5 votes
Accepted

How to make Pd(111) supercell (√3×√3)R30 via VESTA

5 votes

Basic MD in ASE

5 votes
Accepted

How to determine dimensionality of a structure with pymatgen?

5 votes
Accepted

Ionic relaxation with ASE (Atomic Simulation Environment)

4 votes
Accepted

How do you write an .xyz file with the information of cell as comment in the Atomic Simulation Environment?

4 votes
Accepted

Saving forces from ASE Molecular Dynamics calculations

4 votes
Accepted

How can one create various arrangements of two or more types of atoms (like O, N etc.) with distinct coverages on a metal surface?

4 votes
Accepted

Fix layers of a slab

4 votes

How to model a doped surface?

4 votes
Accepted

How to read multiple Atoms objects from a single file using ASE

3 votes
Accepted

How to get displacements along VASP NEB trajectory?

3 votes

Build supercell in ASE with forces and stress

3 votes
Accepted

How can I load the xyz file correctly by ase?

3 votes
Accepted

How to generate the remaining sites in a cubic lattice from a given POSCAR/cif in Python?

3 votes
Accepted

Repository of Common Surfaces

2 votes

Visualise bonds in ASE

2 votes

How to stack a nanocrystal on top of a graphene slab in ASE?

2 votes

How to Create a 2D Structure of Boron (Brophene) using ASE?

1 vote
Accepted

Contents of a CHGCAR file and how to read it appropriately in Python?

1 vote

Generate a bimetallic surface in ASE