Skip to main content
Vandan Revanur's user avatar
Vandan Revanur's user avatar
Vandan Revanur's user avatar
Vandan Revanur
  • Member for 1 year, 4 months
  • Last seen this week
11 votes
Accepted

Running an ORCA calculation from Python

10 votes
Accepted

Generate structure using atomic coordinates

9 votes

How to use Multiwfn software (for charge density and ELF analysis)?

8 votes
Accepted

How to create a molecular graph from smiles representation

8 votes
Accepted

Python library to obtain atomic orbitals of atoms in the lowest energy state

8 votes

Is there any Python library for returning the atoms of a periodic material within a cube?

7 votes

Duplicate structure in PDB format?

7 votes

Using OpenBabel's gen3d in a Python notebook

6 votes

Convert XYZ coordinates to Z-matrix

6 votes

A python compatible GUI chemical drawing library/software

6 votes
Accepted

How to generate the SMILES for .cif files correctly and how do I generate .pkl or .pickle file out of these SMILES

6 votes

Tool to extract rings from zeolite structures

6 votes
Accepted

How to convert all structure coordinates in .traj file to separate .txt files (e.g. POSCAR format files)?

5 votes
Accepted

How to create png files of right angle Lewis notation

5 votes
Accepted

An algorithm for implicit bond order and charge allocation for atomic coordinates?

5 votes

Cannot draw resonance structure (kekule forms) of a molecule in RDKit

5 votes
Accepted

How to compute the density of the spherical polymer using radius as a bin from the lammps trajectory?

5 votes
Accepted

Where can I find the source code from the book "The Art of Molecular Dynamics Simulation"?

5 votes
Accepted

How to get rotation matrix elements from root integer notation?

5 votes
Accepted

How to get the directives of a slurm for my Quantum ESPRESSO calculations?

4 votes
Accepted

Smooth overlap of atomic positions (SOAP) output for Gaussian Process regression in sklearn

4 votes

Does anyone know where and how I can download and install Spartan (the Molecular Modeling software)?

4 votes
Accepted

How to plot HOMO-LUMO diagram using python?

4 votes

Psi4 Takes too Long to Save Computation Results to Python Notebook

4 votes
Accepted

How a beginner should start his studies in ML for chemistry application?

4 votes
Accepted

NBO analysis of potentially hypervalent compounds

4 votes
Accepted

What would be the preferred format for a geometry database?

4 votes

Unrecognized or duplicated keyword error using ORCA DFT calculations using avogadro

4 votes
Accepted

2D charge density contour plot (how to get arbitrary 'Z' values in the plot using python)

4 votes
Accepted

Check whether a simple molecule is Raman-active or IR-active using PySCF