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 | P212121 (19) | 7.425 | 7.450 | 33.592 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.170 | 7.498 | 33.993 | 90.00 | 90.00 | 90.00 | -1192.321 eV | 0.88% | Download CIF |
| MACE-OFF | P212121 (19) | 7.376 | 7.427 | 33.366 | 90.00 | 90.00 | 90.00 | -128008.550 kJ/mol | 0.27% | Download CIF |
| UMA Best | P212121 (19) | 7.464 | 7.492 | 33.715 | 90.00 | 90.00 | 90.00 | -1186.077 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.461 | 7.463 | 32.372 | 90.00 | 90.00 | 90.00 | -1191.703 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.602 | 7.623 | 31.831 | 90.00 | 90.00 | 90.00 | -128007.606 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.633 | 7.659 | 32.489 | 90.00 | 90.00 | 90.00 | -1185.286 eV | 1.48% | 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.