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 | Pc (7) | 11.549 | 6.705 | 15.376 | 90.00 | 90.32 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 11.181 | 6.380 | 14.516 | 90.00 | 90.92 | 90.00 | -760.940 eV | 2.33% | Download CIF |
| MACE-OFF | Pc (7) | 11.230 | 6.612 | 15.001 | 90.00 | 90.95 | 90.00 | -95300.581 kJ/mol | 1.16% | Download CIF |
| UMA Best | Pc (7) | 11.492 | 6.664 | 15.303 | 90.00 | 90.35 | 90.00 | -753.678 eV | 0.27% | Download CIF |
| GAFF+MACE | Pc (7) | 11.193 | 6.366 | 14.514 | 90.00 | 91.42 | 90.00 | -760.928 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 11.180 | 6.618 | 15.070 | 90.00 | 90.56 | 90.00 | -95300.546 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pc (7) | 11.410 | 6.630 | 15.396 | 90.00 | 90.23 | 90.00 | -753.654 eV | 0.42% | 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.