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) | 6.994 | 13.249 | 20.805 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.083 | 12.747 | 20.041 | 90.00 | 90.00 | 90.00 | -1264.540 eV | 1.46% | Download CIF |
| MACE-OFF | P212121 (19) | 6.871 | 12.951 | 20.418 | 90.00 | 90.00 | 90.00 | -151867.138 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 6.996 | 13.253 | 20.809 | 90.00 | 90.00 | 90.00 | -1261.237 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.023 | 12.774 | 20.063 | 90.00 | 90.00 | 90.00 | -1264.502 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.875 | 12.944 | 20.347 | 90.00 | 90.00 | 90.00 | -151866.986 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.965 | 13.280 | 20.639 | 90.00 | 90.00 | 90.00 | -1261.037 eV | 0.24% | 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.