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.
Questions about or related to the Vienna ab-initio Simulation Package (VASP).
For questions related to the use of or theory behind classical or ab initio molecular dynamics.
Questions related to the open source materials modeling framework, Quantum Espresso.
For questions about computational chemistry.
For questions about matter modeling software.
226 questions
For questions about quantum chemistry.
224 questions
Questions to do with molecular modeling.
Questions about or related to Matter Modeling with Python or Python's relationship to Matter Modeling.
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
199 questions
For questions concerning electronic structure concepts and calculations.
183 questions
For questions about ab-initio (first principle) calculations.
For questions related to the Gaussian electronic structure program
173 questions
for questions looking for a single specific, or a small number of (citable) references.
171 questions
Questions of the form "Is there a software that can do...?" and similar.
Questions concerning crystallography, the science of determining the arrangement of atoms in crystalline solids.
138 questions
For questions about (or related to) the software LAMMPS.
Questions about finding the molecular or material geometry that has the lowest energy.
131 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…
129 questions
For all matters related to condensed matter physics.
127 questions
Questions concerning high performance computing (HPC).
123 questions
Questions related to mathematical modeling of materials systems.
113 questions
For questions about the Atomic Simulation Environment (ASE) tools and Python modules
103 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…
102 questions
For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.
98 questions
Questions relating to symmetries and symmetry groups encountered in materials modeling.
Questions regarding the various types of visualization software for materials modeling.
90 questions
Questions related to phonons as applicable to the field of materials science.
87 questions
Refers to the branch of mechanics that deals with the mathematical description of the motion and interaction of subatomic particles, in particular electrons.
86 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.
83 questions
Questions asking for assistance with the use or compilation of a software.
81 questions
For questions about the usage and construction of electronic structure basis sets.
79 questions
For questions about constructing or interpreting density of states (DOS) plots
78 questions
For questions about (or involving) the ORCA electronic-structure package.
77 questions
Questions about solid state physics.
76 questions
For questions about or related to the PySCF electronic structure package for Python
76 questions
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