README.md

---
language:
- zh
- en
pretty_name: MATTER-604 Public Questions
license: apache-2.0
size_categories:
- n<1K
task_categories:
- question-answering
tags:
- materials-science
- agent
- benchmark
- hidden-test
configs:
- config_name: default
  data_files:
  - split: test
    path: data/test.jsonl
---

# MATTER-604 Public Questions

MATTER-604 evaluates materials-science Agents on structure construction and
retrieval, scientific analysis, workflow orchestration, input generation,
data diagnosis, execution contracts, batch processing, and safety refusal.

This repository contains the 604 public task prompts and declared input
fixtures. It intentionally does **not** contain per-task reference answers,
checklists, Gold thresholds, or the private evaluator. Submit answers and task
artifacts through the benchmark evaluation service.

## Repository contents

```text
MATTER-604/
├── README.md
├── EVALUATION_GUIDE.md
├── LICENSE
├── data/
│   └── test.jsonl
├── fixtures/
├── manifest.json
├── private_eval_commitment.json
├── submission.schema.json
└── .gitattributes
```

| Path | Description |
|---|---|
| `README.md` | Dataset Card: scientific scope, task distribution, runtime requirements, scoring summary, and release boundaries. |
| `EVALUATION_GUIDE.md` | Provider-neutral instructions for preparing one-task workspaces, invoking an Agent, recording traces and artifacts, and producing schema-valid submissions. |
| `LICENSE` | Apache-2.0 license for MATTER-owned content. It does not license excluded VASP POTCAR files or third-party PDFs. |
| `data/test.jsonl` | The 604 evaluation tasks, one JSON object per line. Each record contains only `task_id`, `capability`, `domain`, `prompt`, `tags`, and `data_files`. |
| `fixtures/` | 238 redistributable task inputs declared by 147 tasks, including crystal structures, simulation inputs, spectra, electrochemical data, tabular data, and small model/test files. |
| `manifest.json` | Machine-readable release identity: task count, task-ID hash, fixture counts, hidden fields, missing-input status, license, and closed-source-runtime exclusion. |
| `private_eval_commitment.json` | A whole-tree SHA-256 commitment to the canonical 604-task private evaluator. It identifies the scoring version without exposing answers or file-level hashes. |
| `submission.schema.json` | JSON Schema for third-party submissions: final answer, artifact paths and hashes, optional trace path, and Agent/model/prompt metadata. |
| `.gitattributes` | Hugging Face repository transport metadata added by the Hub; it is not part of the scientific benchmark content. |

The 147 tasks with declared inputs contain 254 file references to 244 unique
logical paths. Of these, 238 files are bundled under `fixtures/`; six restricted
inputs are represented only by their identity, SHA-256, size, restriction reason,
source, and lawful acquisition instructions.

To run an Agent on the benchmark, follow [`EVALUATION_GUIDE.md`](EVALUATION_GUIDE.md).

## Capability distribution

The capability label describes the main research action being evaluated. A task
can exercise supporting skills in addition to its primary label.

| Capability | Tasks | Share | What is evaluated |
|---|---:|---:|---|
| `input_generation` | 164 | 27.2% | Producing scientifically consistent inputs for codes such as VASP, ABACUS, CP2K, LAMMPS, GROMACS, ORCA, DP-GEN, and GPUMD. |
| `workflow_orchestration` | 138 | 22.8% | Organizing multi-step modelling or calculation workflows, remote jobs, state transitions, recovery, and result collection. |
| `scientific_analysis` | 95 | 15.7% | Extracting and interpreting materials properties from structures, energies, spectra, trajectories, electrochemical data, and other scientific outputs. |
| `structure_construction` | 84 | 13.9% | Building chemically and crystallographically meaningful bulk, molecular, surface, interface, defect, and other atomistic models. |
| `structure_retrieval` | 49 | 8.1% | Finding, selecting, converting, and validating material or molecular structures from databases and supplied sources. |
| `execution_contract` | 46 | 7.6% | Respecting requested methods and constraints, checking feasibility, handling infrastructure limitations, and avoiding silent substitutions or unsupported claims. |
| `data_diagnosis` | 18 | 3.0% | Identifying malformed inputs, inconsistent metadata, convergence failures, corrupted outputs, and scientifically invalid intermediate states. |
| `safety_refusal` | 6 | 1.0% | Refusing unsafe, unauthorized, deceptive, or scientifically unjustified operations while explaining the boundary. |
| `batch_processing` | 4 | 0.7% | Managing related task sets, controlled parameter sweeps, consistent batch inputs, and batch-level failure recovery. |
| **Total** | **604** | **100%** | |

## Domain distribution

The domain label identifies the main materials context. `agnostic` covers
cross-domain scientific-software and research-operation tasks rather than a
separate material class.

| Domain | Tasks | Share | Scope |
|---|---:|---:|---|
| `agnostic` | 467 | 77.3% | General atomistic modelling, electronic-structure, molecular simulation, data analysis, scientific software, and platform operations. |
| `battery` | 59 | 9.8% | Electrodes, electrolytes, ion transport, cycling data, interphases, and battery-oriented simulations. |
| `semiconductor` | 27 | 4.5% | Electronic structure, dielectric response, defects, band properties, and semiconductor materials. |
| `catalysis` | 19 | 3.1% | Surfaces, adsorption, reaction energetics, electrocatalysis, and catalytic screening. |
| `polymer` | 19 | 3.1% | Polymer and molecular materials, force fields, conformations, membranes, and polymer simulations. |
| `alloy` | 13 | 2.2% | Alloy structures, ordering, solid solutions, magnetic states, and alloy-property workflows. |
| **Total** | **604** | **100%** | |

## Splits

`data/test.jsonl` contains the 604 evaluation questions. The test labels are
private. `fixtures/` contains only local files explicitly declared by a task's
`data_files` field.

Six declared inputs are not copied into this repository: two VASP POTCAR files
and four third-party publisher PDFs. Their records use
`distribution=restricted` and provide the exact SHA-256 plus lawful acquisition
instructions. A runner must provision those files outside the dataset repo and
verify their hashes before starting the affected task.

## Scoring method

Each private checklist item receives a binary pass/fail verdict and an optional
weight. Within each active axis:

`axis_score = sum(pass_i * item_weight_i) / sum(item_weight_i)`

The overall score is the weighted mean of active correctness, grounding, and
efficiency axes. Exact per-task criteria, expected values, tolerances, and
Gold files remain private to prevent direct answer lookup.

## Intended use and contamination policy

Use this dataset for evaluation, not training or answer distillation. Public
availability cannot technically prevent training; benchmark users should
disclose any exposure to MATTER questions or model answers. The official score
is produced only by the versioned private evaluator identified in
`private_eval_commitment.json`.

## Runtime

The closed-source MatMaster image is not distributed. Third-party Agents may
use their own runtime as long as they receive only the public task package and
return the documented answer/artifact bundle.

### Bohr CLI

Of the 604 tasks, 53 are tagged `bohr-cli`. A complete run must provide an
authenticated real `bohr` executable for those tasks and retain the audited
`bohr_cli_receipts.jsonl` produced during solving. The other 551 tasks do not
have a benchmark-wide mandatory Bohr CLI dependency, although Bohrium can be
used as an optional remote-compute route when the task contract permits it.

The published three-Agent runs used Node.js 22 and Bohr CLI 2.5.17. Reproduce
that environment with:

```bash
npm install -g @dptech-corp/bohr-cli@2.5.17
bohr version -o json
```

An unpinned `npm install -g @dptech-corp/bohr-cli` follows npm `latest` and must
be reported as a different runtime if its version differs. The devshell scoring
path does not call Bohrium again; it consumes receipts and retained tool events
from the solve. Installing the CLI after a run cannot reconstruct missing
execution evidence. The included external baseline scorer does not by itself
load the process-level receipt file or reproduce the same global Bohr execution
gate, so it is not a drop-in equivalent for the 53-task Bohr slice. A third-party
adapter must preserve and ingest equivalent receipt evidence. Keep the
authentication cache and access key outside Agent outputs.

## License

MATTER-owned benchmark content in this repository is released under
Apache-2.0. Restricted VASP POTCAR files and third-party publisher PDFs are not
included and are not covered by this repository's Apache-2.0 license.