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Research · Advanced

# Computational Material Screening Assistant

Automate DFT simulation workflows and catalog candidate crystal structures

[Use with BotBento ](https://app.botbento.com/?ref=usecases&utm_source=botbento.com&utm_medium=usecases&utm_campaign=computational-material-screening-assistant)Copy promptShare[Markdown](/text/usecases/computational-material-screening-assistant/index.md)

Opens BotBento. Paste the prompt into a bot; nothing is preconfigured.

- When you askReceive candidate crystal dataset
- ThenExecute simulation scripts via CLI
- ResultLog calculated properties to doc

Coordinate computational chemistry and materials science simulations across candidate structures. The bot configures input parameters, triggers local or remote density functional theory routines via the command line, parses band gap and magnetic outputs, and logs promising candidates for human review.

## Prompt to start with

BotBentoRecommended

```
When given a batch of candidate material structures, generate the simulation configuration files and invoke the DFT solver through the terminal. Monitor job status, parse the calculated band gap and magnetic properties, and append results to the summary document. Never delete existing simulation output directories or initiate external compute purchases without explicit user approval.
```

Copy

## Tools it uses

TerminalDocsDatabase

## Works with

BotBento

## Tags

- materials
- simulation
- chemistry
- research
- cli

## Source

[Opus 5.5 agents discover two room-temperature magnetic semiconductor candidates](https://news.ycombinator.com/item?id=49970667)
Hacker News · checked 2026-10-15

Summarized in our own words. Any results described there are the authors’ own, not measured by BotBento.

By BotBento Editorial · Added 2026-10-15 · Updated 2026-10-15 · [Suggest a correction](/contact/)

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