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Top Questions
19
votes
Difference between potential energy, free energy and Coulomb energy in solid state physics
density-functional-theory
vasp
condensed-matter
free-energy
asked Jul 8, 2020 at 12:07
mattermodeling.stackexchange.com
17
votes
What are the ways to ensure thermodynamic stability of a DFT modelled new structure?
density-functional-theory
molecular-dynamics
vasp
thermodynamics
asked Jun 12, 2020 at 16:27
mattermodeling.stackexchange.com
16
votes
Ab initio molecular dynamics to check material stability at finite temperature
density-functional-theory
molecular-dynamics
vasp
phonons
asked Jul 2, 2020 at 18:08
mattermodeling.stackexchange.com
15
votes
What ab initio methods are better suited to modelling disorder in materials?
density-functional-theory
reference-request
ab-initio-calculations
one-topic-per-answer
disorder
asked Jul 21, 2020 at 11:43
mattermodeling.stackexchange.com
14
votes
How to analyze the space group of a relaxed structure that has fractional site occupancies
density-functional-theory
vasp
crystal-structure
space-groups
asked Jun 11, 2020 at 19:23
mattermodeling.stackexchange.com
13
votes
How does the atomic arrangement look like in a compound that has partial/mixed site occupancies
density-functional-theory
reference-request
crystal-structure
asked Jun 18, 2020 at 15:22
mattermodeling.stackexchange.com
13
votes
High throughput tool to quantify the similarity of crystal structures?
crystal-structure
crystallography
materials-design
pymatgen
asked Jun 18, 2021 at 14:30
mattermodeling.stackexchange.com
11
votes
How would you report the lattice parameters of an alloy, modelled using a supercell
density-functional-theory
terminology
alloys
geometry-optimization
asked Aug 16, 2020 at 11:22
mattermodeling.stackexchange.com
9
votes
Is there a possibility to change the initial crystal system during full geometric relaxation?
density-functional-theory
geometry-optimization
asked Aug 9, 2020 at 11:32
mattermodeling.stackexchange.com
8
votes
Atom legend in VESTA
software
visualization-software
vesta
asked Jul 30, 2020 at 16:40
mattermodeling.stackexchange.com
1
2
next
Top Answers
20
tensorflow warning - Found untraced functions such as lstm_cell_6_layer_call_and_return_conditional_losses
stackoverflow.com
14
Why neural network predicts wrong on its own training data?
stackoverflow.com
13
What is the current status of machine learning applied to materials or molecular systems?
mattermodeling.stackexchange.com
12
What are some examples of active learning methods used in atomistic machine learning?
mattermodeling.stackexchange.com
11
Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?
mattermodeling.stackexchange.com
9
Use a list of values to select rows from a Pandas dataframe
stackoverflow.com
8
How to teach keras neural network to solve sqrt
stackoverflow.com
7
Pandas: drop columns with all NaN's
stackoverflow.com
7
How do I configure an Nvidia RTX 2080 Ti with Ubuntu?
askubuntu.com
5
Checking if a matrix is symmetric in Numpy
stackoverflow.com
5
What is the status of graphics processing units in plane-wave DFT?
mattermodeling.stackexchange.com
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