Tools built in the lab
Code we wrote because the problem in front of us had no ready-made answer: model builders, trajectory analysers, machine-learning pipelines and the glue that keeps them running on the cluster. Written for our own work, documented so others can use it.
The code behind the research
Our custom workflows directly drive the laboratory's scientific output. Whether investigating the excitonic and photovoltaic properties of novel 2D monolayers or screening large databases for stable interatomic potentials, we build the necessary pipelines when standard packages fall short.
and open science.
Calculation of excitons and optical properties of crystalline solids using the tight-binding methodology. It has a direct interface with Wannier90 and some localized basis DFT packages (Siesta).
Pre- and post-processing tools for SIESTA.
Synoptic Paper Engine is a command-line interface (CLI) tool designed to automate systematic literature reviews. It integrates multi-source bibliographic retrieval, intelligent query parsing, hierarchical filtering pipelines (local LLM + full-text proximity analysis), and a built-in PRISMA 2020 tracking ledger — so the entire review, from search to final inclusion, stays auditable end to end.
IPE (Interatomic Potential Explorer) is a centralized, automated platform designed to index, validate, and organize interatomic potentials for Molecular Dynamics simulations.
CLI for Brazilian researchers to download papers from a given author, structured in three tiers — always from the most ethical/open to the most labor-intensive: Unpaywall — legal open access version (no login, no captcha). Institutional access — via CAFe/CAPES login in an authenticated browser (Playwright), attempted automatically. Assisted mode — opens the article in your default browser for manual download when the automated process fails. It never bypasses captchas or anti-bot protections.
Send the name, what it solves in one line, the language and a repository link if there is one. Tools listed here get cited — that is the point.
Submit a tool// Using our tools
Access and licensing ▾
Our tools are open access and typically released under the MIT License, meaning you are free to use, modify, and distribute the code. We only ask that if a tool contributes to your published research, you appropriately cite it. If you need help running the software on your own hardware, write to lccmat@unb.br. We answer in English or Portuguese.
How to cite ▾
Cite the paper that describes the method, and name the tool and version in your methods section. Where a tool has no paper yet, cite the laboratory and the version tag:
Laboratory of Computational Materials Science (LCCMat), Institute of Physics, University of Brasília. <tool name>, version <x.y>. https://lccmat.unb.br/tools/
Running on our cluster instead ▾
The platform is multi-user and most of the grants behind it were shared across groups. If the simplest path is to run the tool where it was written, tell us the size of the campaign and we will scope it with you — see Funding for how the infrastructure was built, and the Facilities page for what is available.
Need one of these for your own problem?
Tell us the problem, not the tool — often the answer is a different
one from this list, or a short collaboration.