**Download.** [`F0001.zip`](F0001.zip) holds the tables, the check script, the screen script and the
list of screened reactions.

| File | What it is |
|---|---|
| [`check.py`](check.py) | Recomputes every number in this report from `data/`. Needs only Python 3. |
| [`data/screen.csv.zip`](data/screen.csv.zip) | One row per screened reaction: outcome, whether it is in the set, the g-xTB transition state's lowest frequencies, how far each IRC end fell when minimized and whether it changed species, barriers, perceived SMILES. |
| [`data/population.csv.zip`](data/population.csv.zip) | All 199,890 B3LYP-RXN reactions with a `screened` flag. |
| [`data/large/benchmark_set.xyz.gz`](data/large/benchmark_set.xyz.gz) | The set: for each kept reaction, its minimized reactant, g-xTB transition state and minimized product (Å; comment line = reaction id and part). |
| [`reproduce/rerun/benchmark.py`](reproduce/rerun/benchmark.py) | The script that ran the screen (`import-reaction-qm`, `screen`, then `reirc`). A [uv](https://docs.astral.sh/uv/) script: it installs mepd at the git commit it names. |
| [`reproduce/rerun/ids.txt`](reproduce/rerun/ids.txt) | The 63,954 screened reactions. |
| [`reproduce/rerun/quick_rerun.py`](reproduce/rerun/quick_rerun.py) | Screens a random sample again and compares it with the table. |
| [`reproduce/build_tables.py`](reproduce/build_tables.py) | Builds `data/screen.csv.zip` and the set file from a screened workspace. |

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

```
python check.py
```

**Rerun.** This needs [uv](https://docs.astral.sh/uv/), access to mepd (git commit `da31dcb`; mepd is not public
yet, so uv fetches it over HTTPS with your GitHub credentials, e.g. after `gh auth setup-git`), g-xTB 2.0.1 on
PATH as `gxtb-xtb`, and `B3LYPD3_TZVP.h5` from [Reaction-QM](https://doi.org/10.5281/zenodo.18551029). A quick
rerun of 12 random reactions (screen and IRC retry) takes a few minutes:

```
cd reproduce/rerun
python quick_rerun.py --h5 PATH/B3LYPD3_TZVP.h5 --n 12 --jobs 4
```

The whole screen took about 1,523 core-hours (median 79 s per reaction on one core), and the
IRC retries about 191 more:

```
cd reproduce/rerun
export OMP_NUM_THREADS=1
uv run --no-config benchmark.py import-reaction-qm ws PATH/B3LYPD3_TZVP.h5 --ids ids.txt
uv run --no-config benchmark.py screen ws --timeout 3600 --jobs 8
uv run --no-config benchmark.py reirc ws --timeout 1800 --jobs 8
python ../build_tables.py ws ../../data/population.csv.zip rerun_data
```

Then compare `rerun_data/` with `data/`. The screen ran with mepd git commit 0594999 and the IRC retries with
da31dcb, which the script pins; da31dcb's other changes lower memory use in path searches. `benchmark.py` can also
send the work to the authors' cluster (`--backend afh`); that is not needed here.