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30 votes
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What is band inversion and how to recognize it in band structure?

Topological materials form a broad family including insulators, semimetals, and superconductors, of which perhaps the best known are topological insulators. For concreteness, I will focus on ...
ProfM's user avatar
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21 votes

What is Materials Modeling?

I'm just as curious of a user here as you, but I was able to find that a Materials Modeling Wikipedia page does in fact exist. :) Computational materials science and engineering uses modeling, ...
Eugene Chybisov's user avatar
20 votes
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Tools for high-throughput DFT studies?

As previously stated, arguably the most mature and widely used set of tools is currently a combination of Pymatgen, FireWorks, Custodian, and Atomate (which is built upon the prior three Python ...
Andrew Rosen's user avatar
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18 votes

State of the art in computational materials design

After a little research I found a great article [1], which provides a good overview to what I asked above in Figure 2. Summarising in a table: Method effort reliability system size Interatomic ...
Michael F. Herbst's user avatar
17 votes

What is Materials Modeling?

Answering your last questions: yes, yes and yes. One thing to consider is which approach do you want/need to use. You can use an atomistic approach where you simulate/model the properties and the ...
Camps's user avatar
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16 votes
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How to build matter modeling models with appropriate tools?

Atomic Simulation Environment (Surfaces) I am going to narrowly cover surface models in this answer since ASE is more than capable of handling a wide range of models from nanoparticles, surfaces, 2D ...
Tristan Maxson's user avatar
15 votes

Tools for high-throughput DFT studies?

I think these are some of the most popular: pymatgen(+fireworks+custodian --> atomate) these are all part of materials project, there are some good references available OpenQD this is a database ...
DoubleKx's user avatar
  • 1,070
12 votes

How well can we model chemical synthesis?

Okay first some basics: For most reactions we do not need to run molecular dynamics Molecules are like springs and obey the principles of minimum energy. Therefore, normally the dynamics of a molecule ...
Cody Aldaz's user avatar
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11 votes
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High throughput tool to quantify the similarity of crystal structures?

As Thomas mentioned, there are tools from Materials Project that we use for structure similarity. See for example this paper, with code available in pymatgen. This works by creating local environment &...
Matt Horton's user avatar
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11 votes

State of the art in computational materials design

I am sure there are A LOT of authors publishing papers to answer this very question. Mainly because the theories employed have face a paradigm since "one-size-doesn't-fit-all". Here are the ...
gogo's user avatar
  • 1,257
11 votes

Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?

If you are looking for theoretical prediction of candidate perovskite solar cell materials; I have come across several papers that couple high-throughput density functional theory calculations along ...
Achintha Ihalage's user avatar
11 votes

Tools for high-throughput DFT studies?

QMCPACK: is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. QMCPACK is closely related to Nexus, which is another High Throughput Computing package for Quantum ...
Cavenfish's user avatar
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11 votes
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Simulated STM Image with Quantum-ESPRESSO's pp.x

A minimal input file For simulated STM, you can use pp.x. A minimal input file might look like this: ...
Abdul Muhaymin -Free Palestine's user avatar
10 votes

How well can we model chemical synthesis?

The computations do include quantum physics, since the very bare minimum of electronic structure calculations involve the quantum mechanics of electrons. There's been quite a lot of development in ...
Susi Lehtola's user avatar
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9 votes
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Creating a heterostructure in VESTA

Since the constituent monolayers have generally differing lattice constants, special care is needed in the construction of the atomic models in such a way that the strain is minimized. Let us denote ...
Jack's user avatar
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9 votes

Convergence testing in DFT calculation

In general, the answer is no. The convergence steps you have taken allow you to obtain electronic structure and electronic energies at your desired precision. Many dispersion corrections (like Grimme'...
Kristof Bal's user avatar
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8 votes

High throughput tool to quantify the similarity of crystal structures?

Not sure what your input files are, but there's a technique based on spherical harmonics that is relevant described here: High Throughput Profiling of Molecular Shapes in Crystals https://doi.org/10....
lewiso1's user avatar
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8 votes
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How could I know the numbers of different atoms in Materials Studio?

You have to set your interface to show the Properties Explorer, then select all the atoms of your system and look at the Properties Explorer. In the examples below, there are a periodic system and a ...
Camps's user avatar
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8 votes
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Could we predict all possible forms of carbon Allotropes?

One of the software I know is able to search/generate new structures is USPEX. From their site, USPEX means: USPEX (Universal Structure Predictor: Evolutionary Xtallography...and in Russian "...
Camps's user avatar
  • 23.7k
7 votes

How to design nanorod

So I have been researching Quantum Dots but I will give you some advice on how could you go about creating your structure using VESTA and add ligands using IQ mol. You should watch this video first - ...
Parmeet Singh EP 066's user avatar
7 votes
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FireWorks for Workflow management or TensorFlow

Tensorflow and FireWorks are different kinds of software. The "workflow management" features of Tensorflow are primarily designed to manage running Tensorflow itself, while FireWorks and ...
Brandon Bocklund's user avatar
7 votes
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What phosphorescence material emits light for a 1 hour period?

Strontium aluminate can be doped with europium to give a material with properties like you are expecting. This can be optimized to give maximum fluorescent yield as well, but keep in mind this will ...
Tristan Maxson's user avatar
7 votes

What material will expand after being compressed?

I think you need to know the potential energy surface (PES) of the system. Assuming the system is in equilibrium before applying the deformation, any modification will take it to a non-equilibrium ...
Camps's user avatar
  • 23.7k
7 votes

Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?

To add to the previous answer: the new lead-free halide double perovskite $\ce{Cs_2InAgCl_6}$ was discovered by first-principles and then synthesized: G. Volonakis et al. $\ce{Cs_2InAgCl_6}$: A New ...
sponce's user avatar
  • 171
7 votes

Files for molecules to Quantum ESPRESSO

It is easy to create input of $\ce{H2}$ molecule inside QE input file directly or Generate cif or xyz file using ASE, VESTA, ATOMSK and other tool ...
Pranav kumar's user avatar
  • 4,316
6 votes
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Create an image from scratch with the vectors that represent the Berry phase for parallel transport (classic system)

The figure you are showing can be made in Adobe Illustrator or Gimp I've recreated a crude rendition (very quickly) using adobe illustrator The steps to get this far are: create a sphere cut the ...
Cody Aldaz's user avatar
  • 8,017
6 votes

Tools for high-throughput DFT studies?

The community-edited awesome materials informatics list has a section on "software frameworks", which includes many of the tools mentioned in the answers here & more. Contributions ...
leopold.talirz's user avatar
6 votes

Files for molecules to Quantum ESPRESSO

If you need structures for other, more complex, molecules, you can use several online databases like: ZINC Welcome to ZINC, a free database of commercially-available compounds for virtual screening. ...
Camps's user avatar
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6 votes
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Fcc lattice with two atom basis equivalent to tetragonal lattice?

I found the answer for this (in the form of a picture, from some textbook or other) on Chegg, of all places. Consider two conventional fcc unit cells (the actual cubes, not the Wigner–Seitz cells) ...
elutionary's user avatar
  • 1,026
5 votes

What are properties of interest for energy storage materials?

I have personally worked on many of these projects, and I consider the following paper as the most simplistic benchmark (as well as the Holy Grail) to better understand the properties of interest that ...
Pranoy Ray's user avatar
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