Questions tagged [databases]

For questions about finding and using databases of material and molecular properties.

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1T phase MoS2 CIF File

The peak shift for XRD of the 1T and 2H phases of $\ce{MoS2}$ differs by a few degrees (just below 10 degrees for 1T, 14 degrees for 2H). In Rietveld Refinement, a standard CIF file can be used for ...
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2 votes
0 answers
51 views

Database of surface electronic structure

I'd like to compare my simulation result of a TiO2-110 surface's electronic structure, but all the literature shows too many different results, so I'd like to look for a database for surface ...
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5 votes
1 answer
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How to alter the charge and multiplicity of a molecule in Gaussian?

I want to perform redox potential calculations using the Gaussian. To check if I'm setting things up correctly, I want to compare it to a benchmark database published by Grimme et al.[1] I performed ...
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8 votes
2 answers
659 views

Is there a benchmark paper that takes into account how often each molecule is studied?

There are many benchmark sets in different branches of computational chemistry and physics, that are frequently used to assess the "average error" of a method for a certain property, on a ...
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8 votes
1 answer
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Citing a pseudopotential

I conduct my DFT calculations using the SIESTA DFT package. For this, I obtained the pseudopotentials from this site which says that they have obtained the data from the Abinit database. However I do ...
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5 votes
2 answers
204 views

The format and values provided by Basis Set Exchange

In this question and answers, I found that Basis Set Exchange provides information about the orbitals (e.g., the orbital exponents and contraction coefficients). For example, the following example is ...
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10 votes
4 answers
792 views

How can I find the parameters in a basis set?

I have a question about the basis functions of Gaussian. When the basis function is set (e.g., 6-31G), I would like to know the specific value of Gaussian's parameters for each atom. In particular, I ...
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10 votes
2 answers
308 views

ASE convesion of Trajectory file to XDATCAR

The issue here is while converting a TRAJ file to POSCAR, it works. But, for TRAJ to XDATCAR, it shows TypeError: images should be a sequence of Atoms objects. (...
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6 votes
0 answers
61 views

Simple code for polarizable force-field molecular dynamics?

I am interested in writing my own molecular dynamics code that uses a polarizable force-field. I am wondering if there are relatively simple "toy repositories" for these models such as is ...
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  • 1,030
4 votes
1 answer
41 views

Is there a site to obtain or create membranes?

I am interested in creating an enterocyte intestinal basal membrane. So, I wonder if there is a database or site where the membrane could be downloaded or created.
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11 votes
1 answer
232 views

Best way to read forces and positions and energies into Atomic Simulation Environment (ASE)?

My current procedure is to create a .xyz file out of my MD run for a crystal structure. I can read the energy and also each atomic position. But I want to add forces. If I add forces as the additional ...
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  • 211
8 votes
1 answer
387 views

Functional group detection for group contribution methods

I would like to be able to parse a molecule into its functional groups, and, also, know the number of occurrences of each. A similar question was asked on matter modelling specifically for xyz files. ...
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10 votes
0 answers
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Large dataset with conductivities of materials and chemical compounds?

I'm looking for a fairly large (>100k) dataset of chemical compounds (and materials) that has conductivities. I've looked at PubMed, but couldn't find conductivities. I would ideally like to avoid ...
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12 votes
0 answers
136 views

What are good protocols for creating a database based on python?

I am aware of software tools such as atomate, but that is quite specific to crystals. There are other equally specific workflows - I think we all have our own... What I am interested in is making my ...
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  • 1,030
6 votes
1 answer
167 views

Pycalphad "Failed while parsing" Yttrium from light alloys database

The code in question is just 2 lines used to import the "COST507 database for light alloys" (downloaded from the opencalphad homepage http://www.opencalphad.com/). ...
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  • 611
9 votes
1 answer
107 views

Is there a database where one can find the Electron Density data of materials?

The database I am looking for may be experimental, computational or user-generated data. If I end up using the data, I will be providing the necessary citations and credits. Thank You.
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  • 1,134
12 votes
1 answer
175 views

What are the databases of semiconductor properties?

Is there any database listing the experimentally-determined properties of semiconductor materials - things like Band Gap and Electron Mobility. These are easily found for common materials like ...
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  • 271
18 votes
3 answers
278 views

Are there dashboards displaying experimental properties of molecular materials?

A dataset is generally a collection of data. A database is an organized collection of data, allowing different kinds of queries. A dashboard is a graphical user interface that is employed to make ...
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  • 1,411
10 votes
2 answers
323 views

Is there a free online repository where I can download X-ray diffraction (XRD) data?

It's as the title of the question states. To be specific, I'm wondering if there are any free online repositories where I can download (.csv or .txt. or .xsl) files for x-ray diffraction (XRD) data.
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  • 1,081
14 votes
2 answers
297 views

Finding parameters for a molecule in various forcefields

Let's say I want to run a simulation for benzene in GROMACS using parameters from a certain force-field. I logged on to the Automated Topology Builder, I looked up benzene, and I found an ITP file for ...
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10 votes
1 answer
154 views

Where did the "Computational Chemistry Comparison and Benchmark DataBase" find its scaling factors for vibrational specra?

I worked with gaussian to simulate vibrational IR and Raman spectra. For that purpose, I scaled the vibrational frequencies from my gaussian calculation with the scaling factors from this website: ...
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  • 589
12 votes
1 answer
207 views

Band structure and density of states disagreement (mp-19092)

My question is both specific and general. While looking through the materials project database I found this entry. The band structure reported and density of states are dramatically different it ...
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11 votes
1 answer
117 views

Interpret 2D and 3D data from a PubChem summary of organometallic molecule? Can I "flatten" it when showing on a surface?

I need to "build" an organometallic molecule in Blender/Python then represent it resting on a crystal surface. I'm looking at a PubChem summary for Chloroaluminum phthalocyanine and I can ...
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10 votes
1 answer
132 views

Reliability about the predicted two-dimensional crystal structures based on DFT high-throughput calculation?

Computational 2D Materials Database (C2DB), 2D structures and layered materials, and 2D Materials Encyclopedia are three major databases for two-dimensional materials based on DFT calculation. However,...
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10 votes
2 answers
637 views

Is there a list of all functionals?

A quick google search of the Minnesota Functionals will lead you to the wikipedia page on them where it will state the following: ...
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8 votes
2 answers
127 views

Alanine dipeptide trajectories dataset

I was looking for a dataset of alanine dipeptide trajectories. I was wondering whether there is such dataset available or it is unlikely to find one and I should start running molecular dynamics ...
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  • 697
16 votes
4 answers
639 views

Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?

I've found a page dedicated to quantum chemistry packages benchmarks, on GitHub, qmspeedtest. But most results there are several years old, and so probably outdated. Is there some place where we can ...
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  • 3,676
19 votes
3 answers
281 views

What software is needed in chemoinformatics or materials modeling, that a solo programmer could work on?

I want to make a pet project in cheminformatics and I need to hear from the community about the actual challenges in chemistry that might be resolved with a digital solution. I've been working in ...
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  • 293
21 votes
1 answer
124 views

Database or repository with values for the Hubbard potential U?

The Materials Project and other materials databases have a nice periodic table on their home page that allows you to search for compounds. For some materials, they give an empirical $U$ value used to ...
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20 votes
2 answers
169 views

Is there any complete list of open source hubs specifically designed for materials modeling and computational materials science?

Several years ago, I became familiar with nanoHUB for accessing open-source codes and software specifically for computational materials science at the nano-scale as well as PFHub that gives you access ...
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18 votes
1 answer
152 views

What are some servers that are able to host and share our research data?

Now a days, due to some publish-or-perish politics that gives place to many cases of plagiarism and fake data/results, some journals are asking to submit (and share) the data used in the research. In ...
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21 votes
2 answers
374 views

Is there a list of all universality classes for phase transitions with examples of each?

I've often had this problem: I have a model that has a phase transition in it, but I don't know what universality class it falls into or what the universality class is called. Is there anywhere on ...
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55 votes
7 answers
1k views

Is there a database where we can find previously determined geometries of materials?

For small molecules, NIST has a database of experimentally determined geometries here, and ab initio geometries here. I wonder if there is something similar for materials?
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