Matter Modeling

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Awarded 397 times.
Identifying Key Chemical Series, Pharmacophores, and Scaffolds in a Large SDF Dataset
Awarded 30 mins ago
Check whether a simple molecule is Raman-active or IR-active using PySCF
Awarded Sep 19 at 15:25
Calculating theoretical density from .cif files
Awarded Sep 10 at 3:06
How to get DOS for each iteration?
Awarded Sep 9 at 13:16
Increase in SCF energy on first step
Awarded Sep 5 at 16:21
How to Balance Translational and Angular Maximum displacements in a Monte Carlo Simulation of Non-Spherically Symmetric Molecules?
Awarded Aug 28 at 9:26
How do I cite development version of a software?
Awarded Aug 27 at 14:21
Negative band gap in DFT calculations
Awarded Aug 21 at 16:19
How to address 'saveGraphic: Method not found' error in automating the generation of figures in avogadro using Python?
Awarded Aug 20 at 9:57
What are alpha and beta electrons?
Awarded Aug 19 at 18:25
How to plot spin texture?
Awarded Aug 10 at 5:41
Advice on converging a restricted open-shell DFT (rob3lyp/LANL2DZ) single point Gaussian09 calculation for a triplet spin-state molecule?
Awarded Aug 2 at 22:27
How to read a poscar file which is a surface and add adsorbates using ASE
Awarded Jul 30 at 6:57
How do you write an .xyz file with the information of cell as comment in the Atomic Simulation Environment?
Awarded Jul 28 at 12:05
Why is chemical bond dissociation difficult to simulate?
Awarded Jul 27 at 23:11
Saving forces from ASE Molecular Dynamics calculations
Awarded Jul 26 at 0:43
Software for storing information of large number of atomic structures into database file
Awarded Jul 25 at 15:22
In the Chemistry Development Kit (CDK) IMolecule interface is missing
Awarded Jul 24 at 15:46
Visualising the spatial distribution of water structure using VMD
Awarded Jul 20 at 20:07
Raman Spectra in Quantum Espresso
Awarded Jul 17 at 16:51
How to determine dimensionality of a structure with pymatgen?
Awarded Jul 11 at 4:11
How can I specify different theory levels for different atoms in Gaussian?
Awarded Jul 5 at 13:36
Calculate the energy of a single electron in an atom
Awarded Jun 28 at 15:37
Theoretical Capacity of g-C3N4?
Awarded Jun 23 at 20:02
Write full box to topology file + script representation
Awarded Jun 21 at 12:40
LAMMPS error "Two fix ave commands using same compute chunk/atom command in incompatible ways"
Awarded Jun 20 at 18:56
How are diffusion coefficients calculated?
Awarded Jun 16 at 11:45
What is the significance of xtb message: Interaction energies are not physical?
Awarded Jun 14 at 13:26
Why am I getting "AttributeError" when running this Python function?
Awarded Jun 12 at 19:37
How to get band structure of isolated Fe atom in Quantum ESPRESSO?
Awarded Jun 12 at 17:08
Simulated STM Image with Quantum-ESPRESSO's pp.x
Awarded Jun 9 at 23:48
How to calculate DOS and band structure using hybrid functional in Quantum Espresso?
Awarded Jun 6 at 13:56
How can visualize a rectangular super cell of Graphene by VESTA
Awarded Jun 5 at 17:05
I was wondering how I should interpret the results of my molecular dynamics simulation
Awarded Jun 2 at 15:27
Compute polarizability after each step of relaxed scan in Gaussian 16
Awarded May 26 at 22:07
Geometry optimization: nuclear coordinates vs lattice parameters
Awarded May 24 at 14:35
Atomic Simulation Environment (ASE) Modelling. Adding additional layer
Awarded May 19 at 15:26
How to compute the density of the spherical polymer using radius as a bin from the lammps trajectory?
Awarded May 18 at 16:15
A terminology for QM calculation methods
Awarded May 14 at 12:32
Optimal Gaussian basis set for hydrogen atom in magnetic field
Awarded May 13 at 22:56
Valence correction by adding formal charge in RDKit
Awarded May 12 at 14:21
What is the physical meaning of the term "non-local interaction"?
Awarded May 10 at 16:47
How to generate the SMILES for .cif files correctly and how do I generate .pkl or .pickle file out of these SMILES
Awarded May 8 at 2:07
Usual way of computing exchange-correlation potential on a simple case H2 (RKS, LDA)
Awarded May 7 at 6:55
Parameterizing a Tersoff Potential in LAMMPS
Awarded May 6 at 10:47
PyProcar bands plot error
Awarded May 1 at 15:32
How a beginner should start his studies in ML for chemistry application?
Awarded Apr 27 at 18:27
Unwrapping particle coordinates in MD simulations to remove effects of periodic boundary condition
Awarded Apr 27 at 18:20
Determine Forces from a Bond Angle Potential
Awarded Apr 25 at 14:37
Time evolution of angle made by the helix with the normal to the plane using gromacs
Awarded Apr 25 at 9:05
Band Structure from EIGENVAL in VASP
Awarded Apr 16 at 3:50
Can you calculate Hubbard U parameter for unit cell and then use it value for supercell/slab?
Awarded Apr 14 at 17:06
Applying bias in NEGF calculation on a pristine system -- why is it wrong?
Awarded Apr 13 at 13:52
VASP calculation error
Awarded Mar 23 at 14:06
gyration radius of short freely jointed chain with excluded volume
Awarded Mar 23 at 7:33
An algorithm for implicit bond order and charge allocation for atomic coordinates?
Awarded Mar 21 at 10:10
Using OpenBabel's gen3d in a Python notebook
Awarded Mar 20 at 17:31
Gamma-only error for electrode in a device calculation
Awarded Mar 12 at 18:16
Unexpected atoms while working with XYZ files in rdkit
Awarded Mar 12 at 17:01
Understanding the complexity of geminal-based wavefunctions
Awarded Feb 24 at 23:33
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