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) | 10.390 | 11.385 | 13.945 | 103.03 | 99.64 | 93.35 | - | - | Download CIF |
| MACE | P-1 (2) | 11.233 | 11.736 | 12.360 | 93.36 | 92.43 | 93.79 | -1027.538 eV | 5.36% | Download CIF |
| MACE-OFF | P-1 (2) | 10.390 | 10.854 | 13.833 | 101.91 | 100.18 | 95.48 | -150581.061 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 10.418 | 11.392 | 13.964 | 102.92 | 99.57 | 93.45 | -1022.423 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.844 | 12.020 | 13.783 | 102.75 | 98.03 | 93.75 | -1026.650 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.114 | 11.370 | 13.347 | 101.61 | 96.66 | 94.18 | -150580.820 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.383 | 11.665 | 13.558 | 101.86 | 96.87 | 92.59 | -1022.210 eV | 1.32% | 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.