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10 votes

1 answer

1k views

Bans over comparative studies using Gaussian

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modified Oct 23 at 17:36

4 votes

1 answer

152 views

Interface between Material studio and LAMMPS

1

modified Sep 27 at 15:03

3 votes

0 answers

22 views

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modified Aug 28 at 11:00

4 votes

1 answer

195 views

Restarting coupled-cluster calculations in MRCC

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modified Jul 23 at 13:00

2 votes

0 answers

128 views

Distributed inference in ASE? (via UMA and CUDA)

121

asked Jul 16 at 4:17

26 votes

5 answers

3k views

How to calculate diffraction pattern from a model of unit cell?

1,774

modified May 3 at 15:10

6 votes

2 answers

426 views

How better is PAW available in VASP when compared to that present in PS Library?

2,889

modified Apr 27 at 20:23

37 votes

4 answers

3k views

What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?

2,889

modified Apr 26 at 17:34

1 vote

0 answers

41 views

Combining AI Methods with PXRD structure detemination : Seeking Software for Direct Method-Generated Electron Density Maps or Phase Retrieval

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modified Apr 12 at 8:04

11 votes

3 answers

3k views

How can we test a code for an algorithm that is implemented for the first time?

1

modified Apr 2 at 3:48

5 votes

1 answer

256 views

How to use rigid scan with dummy atoms in gaussian?

1

modified Mar 7 at 11:09

24 votes

3 answers

2k views

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

1,359

modified Dec 6, 2024 at 6:37

3 votes

0 answers

69 views

NaN result using ShengBTE

31

asked Dec 5, 2024 at 16:58

4 votes

1 answer

142 views

altering and/or mixing orbitals for GVB-PP

1,099

answered Nov 11, 2024 at 13:56

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