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Geoff Hutchison's user avatar
Geoff Hutchison's user avatar
Geoff Hutchison's user avatar
Geoff Hutchison
  • Member for 3 years, 11 months
  • Last seen this week
40 votes

Is there a database where we can find previously determined geometries of materials?

27 votes
Accepted

Is it right to neglect very small imaginary frequencies?

25 votes

Enforce a space group on a given crystal structure

22 votes
Accepted

What is the largest material that has been studied using density functional theory?

21 votes
Accepted

Difference between Van der Waals (DFT-D and DFT-D3) corrections in ab-initio calculations

19 votes
Accepted

What software is needed in chemoinformatics or materials modeling, that a solo programmer could work on?

18 votes
Accepted

Are there any High-Throughput studies that aim to discover High Tc superconductors?

17 votes

How to write my own density functional theory (DFT) code in Python?

17 votes
Accepted

How to calculate energy of a molecule in an aligned electric field?

16 votes
Accepted

Should I buy a CPU or a GPU for doing calculations?

16 votes

Convert XYZ coordinates to Z-matrix

15 votes
Accepted

Best partial atomic charges estimate for crystal field purposes?

15 votes
Accepted

Computational tools for automatic creation of surface slab models of complex systems

13 votes

Benchmark Timings of Machine Learning Potentials vs Molecular Mechanics Force Fields

12 votes
Accepted

How do I figure out how many monomer configurations I need for my simulation?

12 votes

Are there any open source software for calculating the rotational and translational entropy of molecules?

12 votes
Accepted

Where can I find a tool or server to generate tiles nodes cordinates?

12 votes

What are the best fingerprints to characterize molecules?

12 votes
Accepted

Getting interpretable chemical information from hashed molecular fingerprints

11 votes

What's the point of doing high accuracy spectroscopy calculations?

11 votes

How do I extract a molecular structure from a CIF file?

10 votes
Accepted

How to get more significant digits from OpenBabel?

10 votes

How to calculate the conformational entropy of a molecule?

10 votes
Accepted

How to extract the crystal symmetry from VASPs POSCAR/CONTCAR file?

9 votes
Accepted

Molecular geometry optimization for cyclooctatetraene with pyscf

9 votes

Best resources for someone going from experimental to computational chemistry

9 votes
Accepted

How to create molecule image similar with molconvert using RDKit

9 votes

Which is the recommended way to optimize "big" systems?

9 votes
Accepted

Symmetry group of p-benzoquinone

9 votes
Accepted

Where did the "Computational Chemistry Comparison and Benchmark DataBase" find its scaling factors for vibrational specra?