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10 votes
1 answer
1k views

Bans over comparative studies using Gaussian

4 votes
1 answer
152 views

Interface between Material studio and LAMMPS

3 votes
0 answers
22 views

How to resolve linear dependence in VEDA PED analysis when .ved file is not generated?

4 votes
1 answer
195 views

Restarting coupled-cluster calculations in MRCC

2 votes
0 answers
128 views

Distributed inference in ASE? (via UMA and CUDA)

26 votes
5 answers
3k views

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

6 votes
2 answers
426 views

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

37 votes
4 answers
3k views

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

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

11 votes
3 answers
3k views

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

5 votes
1 answer
256 views

How to use rigid scan with dummy atoms in gaussian?

24 votes
3 answers
2k views

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

3 votes
0 answers
69 views

NaN result using ShengBTE

4 votes
1 answer
142 views

altering and/or mixing orbitals for GVB-PP

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