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 | P-1 (2) | 9.807 | 10.284 | 10.964 | 79.97 | 64.33 | 61.66 | - | - | Download CIF |
| MACE | P-1 (2) | 9.609 | 10.150 | 10.789 | 81.77 | 64.86 | 63.09 | -583.556 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 9.676 | 10.045 | 10.838 | 76.19 | 63.77 | 61.27 | -65589.871 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 9.812 | 10.289 | 10.972 | 79.95 | 64.35 | 61.64 | -581.134 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.557 | 10.123 | 10.873 | 82.96 | 64.02 | 64.02 | -583.551 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.765 | 9.868 | 10.910 | 76.63 | 63.82 | 61.14 | -65589.838 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.949 | 10.038 | 11.124 | 79.82 | 63.82 | 61.35 | -581.045 eV | 0.97% | 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.