**Download.** [`F0001.zip`](F0001.zip) holds everything below: the data, the scripts and the input file.

| File | What it is |
|---|---|
| [`check.py`](check.py) | Recomputes every number in this report from `data/`. Needs only Python 3. |
| [`reproduce/figures.py`](reproduce/figures.py) | Redraws the figure. Needs matplotlib. |
| [`reproduce/build_tables.py`](reproduce/build_tables.py) | Builds the three tables in `data/` from the screen's output and the Reaction-QM files. |
| [`reproduce/quick_rerun.py`](reproduce/quick_rerun.py) | Reruns the screen on a random sample of reactions and compares each outcome with the stored one. |
| [`reproduce/rerun/`](reproduce/rerun/) | The screen's code (`src/benchmark/`) and the mepd input file `mepd_profile.toml`. |

**Check the numbers** (a few seconds):

```
python check.py
```

**Rerun the screen.** This needs mepd (not public yet), g-xTB 2.0.1 on PATH as `gxtb-xtb`, and h5py, ASE and Sella. The screen ran with mepd git commit `4f17c0b` plus local changes that were not saved, so a rerun uses current mepd: on a 48-reaction sample, 46 outcomes matched (see Reproductions below). The original run screened 63,954 reactions in about 326 core-hours.

```
cd reproduce/rerun
# From doi:10.5281/zenodo.18551029, put B3LYPD3_TZVP.h5 and B3LYPD3_TZVP_reaction_info.csv in data/reaction_qm/
export PYTHONPATH=$PWD/src OMP_NUM_THREADS=1
python ../quick_rerun.py --n 48 --jobs 3       # a sample, compared with the stored outcomes
python -m benchmark.screen_gxtb --jobs 6       # the whole dataset, written to gxtb_screen/results.jsonl
cd ../..
python reproduce/build_tables.py --screen reproduce/rerun/gxtb_screen/results.jsonl \
  --reaction-qm reproduce/rerun/data/reaction_qm --out rerun_data
```

The screen goes through the dataset in the h5 file's order. The original run was stopped after the first 63,954 reactions, so compare `rerun_data/` with `data/` on those reactions. These are the scripts the original screen used, tidied for reuse: files renamed, and code for building a later test set removed. The dataset reader `reaction_qm.py` is the version of 2026-10-03, edited after the screen; how it reads the dataset did not change.