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Results tagged with materials-design
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user 24
For questions related to the use of modelling in materials design. Examples include high-throughput calculations to scan for candidates improving macroscopic properties over reference materials.
1
vote
How well can we model chemical synthesis?
There is an initiative from IBM called RoboRXN. It is a free web service for predicting chemical reactions.
From the IBM Research Blog recent post:
The magic behind the RXN for Chemistry is a state-o …
- 24.2k
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 sta …
- 24.2k
8
votes
Accepted
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 "uspekh" …
- 24.2k
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 mat …
- 24.2k
4
votes
How can I build an MoS2 nanoribbon?
NANOCUT
What is Nanocut?
Nanocut is a program designed to cut out various objects from three
dimensional crystal structures. It is aimed to be helpful when
creating geometry input for atomistic simul …
- 24.2k
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. …
- 24.2k
8
votes
Accepted
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 m …
- 24.2k
4
votes
Accepted
Is it necessary to do self-consistent calculation after structure optimization?
The procedure that takes more time to finish is the geometry optimization (in each step there are self-consistence field calculations).
There are properties that can not be calculated at the same time …
- 24.2k