HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2 (5) | 29.705 | 5.311 | 12.498 | 90.00 | 90.80 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 29.485 | 5.306 | 12.445 | 90.00 | 90.21 | 90.00 | -1184.166 eV | 0.26% | Download CIF |
| MACE-OFF | C2 (5) | 29.139 | 5.256 | 12.289 | 90.00 | 91.55 | 90.00 | -159265.169 kJ/mol | 0.84% | Download CIF |
| UMA Best | C2 (5) | 29.729 | 5.320 | 12.507 | 90.00 | 90.81 | 90.00 | -1180.543 eV | 0.06% | Download CIF |
| GAFF+MACE | C2 (5) | 29.512 | 5.255 | 12.488 | 90.00 | 91.35 | 90.00 | -1184.147 eV | 0.35% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 29.573 | 5.238 | 12.266 | 90.00 | 90.30 | 90.00 | -159265.051 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | C2 (5) | 30.093 | 5.315 | 12.504 | 90.00 | 91.13 | 90.00 | -1180.478 eV | 0.27% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.