# Explicit Solvation Non-Water External Packet

Date: March 7, 2026
Packet ID: explicit_solvation_nonwater_external_packet_2026-03-07

## Headline

- Solvents: methanol, ethanol, acetonitrile, DMSO
- Total external phase-1 cases: 194
- Mean solvent MAE: 0.1639 kcal/mol

## Solvent Table

| Solvent | Cases | MAE (kcal/mol) | RMSE (kcal/mol) | R squared |
|---|---:|---:|---:|---:|
| methanol | 97 | 0.1636 | 0.2249 | 0.9880 |
| ethanol | 65 | 0.1428 | 0.1919 | 0.9944 |
| acetonitrile | 15 | 0.1670 | 0.2224 | 0.9372 |
| dmso | 17 | 0.1823 | 0.2204 | 0.9712 |

## Coverage Note

These are curated external phase-1 solvent packets. They extend public non-water coverage but are smaller than the water hydration packet.

## Public Artifact Hashes (SHA256)

| Artifact Label | File | SHA256 |
|---|---|---|
| methanol summary | `explicit_solvation_external_methanol_summary_2026-03-07.json` | `561109e9d71a95d5469e68e558b59c1e735766a6d4a96d7ecf6f9b8a237ad33c` |
| methanol cases json | `explicit_solvation_external_methanol_cases_2026-03-07.json` | `59b289ff36bceabb0da06b1189c8ba41c43be769ad654c00a175393616167e9a` |
| methanol cases csv | `explicit_solvation_external_methanol_cases_2026-03-07.csv` | `5f7765cfea11956592b28b9bf4a3da848ddcfe18e9b9a8ce5ba2468bbe824b08` |
| ethanol summary | `explicit_solvation_external_ethanol_summary_2026-03-07.json` | `9d6f4b8c2e12c2e7a2fcba4edc5d7b5dde830ef7cef28ad187ddcfd6fb082c0e` |
| ethanol cases json | `explicit_solvation_external_ethanol_cases_2026-03-07.json` | `2c03db7f8c18d7cbf4a7a32731226634e3e8494a32df780bc4fadbf823f512ac` |
| ethanol cases csv | `explicit_solvation_external_ethanol_cases_2026-03-07.csv` | `7525da5fda8e3726b74e91eb8478c66543f451e9641e71757d90a06bc63536d1` |
| acetonitrile summary | `explicit_solvation_external_acetonitrile_summary_2026-03-07.json` | `5af179cacaee40205ba92de3ff18db034e8146bf3b14d840d725489c134fb608` |
| acetonitrile cases json | `explicit_solvation_external_acetonitrile_cases_2026-03-07.json` | `806befd06435467fb2cc64a373758e39c00959c357b832338df731dbb767f788` |
| acetonitrile cases csv | `explicit_solvation_external_acetonitrile_cases_2026-03-07.csv` | `373b8909fd41f79235a2657a7720ae840e8df8d12608f7be96293f83e47b4f8e` |
| dmso summary | `explicit_solvation_external_dmso_summary_2026-03-07.json` | `676040f656554052d675b26b430b8cbb0aff08d28d7d2734184019939ab36498` |
| dmso cases json | `explicit_solvation_external_dmso_cases_2026-03-07.json` | `b031a76c3697b83536dc791ea56f37964ec09eba61f32fd4351103bdb339294a` |
| dmso cases csv | `explicit_solvation_external_dmso_cases_2026-03-07.csv` | `e3b905f99c3ff5a001fb0837d72bf730bf94ac9c4a6fcab07670a6b0db9a7949` |
| combined summary | `explicit_solvation_nonwater_external_summary_2026-03-07.json` | `62280997ff54a5f250da7a323b96627d8b98b35ada6a831790a77c7d6c62a220` |
| methodology | `explicit_solvation_nonwater_external_methodology_2026-03-07.md` | `cf4b211361f1d39ddb1b040bcdafacb99574b6a947cc22c534517bc33f6a4d37` |
| packet json | `explicit_solvation_nonwater_external_packet_2026-03-07.json` | `e187696a2ea63a1d5c690839fb430e72bbc631c1c389cf62e1bf7be2ee7a8106` |