Tags
A tag is a keyword or label that categorizes your question with other, similar questions. Using the right tags makes it easier for others to find and answer your question.
For questions about simulations using Density Functional Theory.
1442 questions
Questions about or related to the Vienna ab-initio Simulation Package (VASP).
680 questions
Questions related to the open source materials modeling framework, Quantum Espresso.
647 questions
For questions related to the use of or theory behind classical or ab initio molecular dynamics.
533 questions
For questions about computational chemistry.
361 questions
For questions about quantum chemistry.
289 questions
Questions about or related to Matter Modeling with Python or Python's relationship to Matter Modeling.
253 questions
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
244 questions
For questions concerning electronic structure concepts and calculations.
220 questions
For questions about ab-initio (first principle) calculations.
205 questions
For questions related to the Gaussian electronic structure program
199 questions
Questions of the form "Is there a software that can do...?" and similar.
192 questions
For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.
183 questions
for questions looking for a single specific, or a small number of (citable) references.
181 questions
Questions about finding the molecular or material geometry that has the lowest energy.
175 questions
For questions about (or related to) the molecular dynamics software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator).
174 questions
Questions concerning crystallography, the science of determining the arrangement of atoms in crystalline solids.
158 questions
For all matters related to condensed matter physics.
151 questions
Special tag for certain big-list questions. Answers should only go into detail about one specific topic related to the question. The original question will often present a template format for submitti…
146 questions
Questions concerning high performance computing (HPC).
145 questions
For questions about the Atomic Simulation Environment (ASE) tools and Python modules
144 questions
Questions related to mathematical modeling of materials systems.
130 questions
Questions related to phonons as applicable to the field of materials science.
118 questions
GROMACS software package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. Primarily designed for biochemical molecules…
112 questions
Questions relating to symmetries and symmetry groups encountered in materials modeling.
108 questions
Questions asking for assistance with the use or compilation of a software.
106 questions
Questions regarding the various types of visualization software for materials modeling.
103 questions
For questions about (or involving) the ORCA electronic-structure package.
97 questions
For questions about constructing or interpreting density of states (DOS) plots
95 questions
For questions about or related to the PySCF electronic structure package for Python
94 questions
Questions about modeling or theoretical/computational values for physical properties of materials such as ductility, Young's modulus, malleability, conductivity, specific heat capacity, density, etc.
93 questions