molecular modelling software
C42602
concept
Molecular modelling software is a computational tool that simulates and visualizes the structure, properties, and interactions of molecules to support tasks such as drug design, materials development, and molecular analysis.
All labels observed (12)
| Label | Occurrences |
|---|---|
| computational physics software | 2 |
| electronic structure code | 2 |
| quantum chemistry software | 2 |
| ab initio simulation package | 1 |
| atomistic simulation package | 1 |
| computational chemistry software | 1 |
| materials modeling code | 1 |
| molecular dynamics software | 1 |
| molecular modeling software suite | 1 |
| molecular modelling software canonical | 1 |
| molecular simulation software | 1 |
| solid-state physics software | 1 |
Description generation (CDg)
The one-sentence description above was generated by prompting gpt-5.1 with the class name and this instruction.
Instruction
generate a one-sentence description for a given conceptual class. # Response Format Return only the sentence: "Description: [one-sentence description of the conceptional class]"
Input
Class: molecular modelling software
Generated description
Molecular modelling software is a computational tool that simulates and visualizes the structure, properties, and interactions of molecules to support tasks such as drug design, materials development, and molecular analysis.
Instances (12)
| Instance | Via concept surface |
|---|---|
| CSD-Discovery | — |
| BIOVIA | molecular modeling software suite |
| VASP | computational physics software |
| Quantum ESPRESSO | materials modeling code |
| Gaussian | computational chemistry software |
| ABINIT | electronic structure code |
| WIEN2k | computational physics software |
| CP2K | solid-state physics software |
| CASTEP | electronic structure code |
| ORCA | quantum chemistry software |
| NWChem | molecular simulation software |
| SIESTA | ab initio simulation package |