Matter Modeling
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marcin's user avatar
marcin's user avatar
marcin
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13 Answers

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21 votes
Accepted

What are the differences between crystal structure file formats like CIF, XYZ, PDB etc.?

20 votes

What are the freely available crystal-structure visualization softwares?

11 votes

Is there a performance difference when using fractional coordinates instead of Cartesian coordinates?

8 votes

How may I create a CIF for a core-shell nanostructure? Is it possible in VESTA, or elsewhere?

8 votes

How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database

8 votes

Rotation of crystal structure to match another structure of the same compound/polymorph

7 votes
Accepted

How are the simulated powder diffraction patterns calculated in CCDC Mercury?

7 votes

How to calculate the orthogonal representation of a HCP cell?

6 votes
Accepted

Finding conformations of peptide based on dihedral angles

6 votes
Accepted

How easy is it to distinguish water from ions in xray crystallography?

6 votes
Accepted

How does one make sure that the [hkl] direction in ab-inito calculations is the same as in experimental calculations?

4 votes

Introduction to protein folding for mathematicians

4 votes

What tools are used for the preparation of grain boundary models?

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