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Andrey Poletayev's user avatar
Andrey Poletayev's user avatar
Andrey Poletayev's user avatar
Andrey Poletayev
  • Member for 2 years, 6 months
  • Last seen this week
8 votes
Accepted

Langevin vs Nosé–Hoover thermostat

7 votes
Accepted

Empirically determining thermostat damping factor

6 votes

Scripts to calculate ionic diffusivity

6 votes

d orbitals PDOS analysis

5 votes
Accepted

Force fields for generating **Co3O4 and Fe3O4 structures in LAMMPS

5 votes

Course on machine learning on application in material science

5 votes
Accepted

Should I add vdW interaction to estimate chemical potential of metallic elements?

5 votes

Is there an example in which TD-DFT was successful in describing photophysical or photochemical processes?

4 votes
Accepted

Is it incorrect to use a NVT ensemble for Non-equilibrium MD simulation?

4 votes

Create doped structures to POSCAR files for vasp

4 votes
Accepted

How to add atom attribute molecule for each layer in LAMMPS?

4 votes
Accepted

Why my Relax calculation is not stopping?

4 votes
Accepted

Energies from single points vs. AIMD for training Machine Learning Force Fields

3 votes
Accepted

How to simulate the electron transfer during OER with AIMD?

3 votes
Accepted

Error with MEAM potential in the hybrid style in LAMMPS

3 votes
Accepted

Neural Network to predict atomic forces using SOAP descriptors

2 votes
Accepted

How to Model Cations or Anions for Activation Energy Barrier Calculation in VASP for Electron Exchange Reactions?

2 votes

How to reproduce 2D small-angle X-ray scattering (SAXS) interferogram of water via ab-initio MD methods?

2 votes
Accepted

Problem with 'Thermo and fix ave not computed at compatible times' in LAMMPS

1 vote

Is it possible to build a force field that suits all elements based on VASP's machine learning result?

1 vote

Adding vacuum region in PACKMOL