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) | 4.248 | 9.777 | 10.341 | 86.83 | 83.97 | 82.41 | - | - | Download CIF |
| MACE | P-1 (2) | 4.942 | 9.013 | 10.104 | 88.53 | 81.66 | 79.23 | -281.300 eV | 5.07% | Download CIF |
| MACE-OFF Best | P-1 (2) | 4.250 | 9.763 | 10.372 | 87.16 | 83.79 | 82.54 | -43026.852 kJ/mol | 0.14% | Download CIF |
| UMA | P-1 (2) | 4.354 | 9.958 | 10.405 | 86.21 | 83.98 | 82.79 | -280.372 eV | 0.92% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.090 | 8.739 | 10.135 | 89.15 | 83.54 | 77.48 | -281.298 eV | 6.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.187 | 9.772 | 10.401 | 90.53 | 94.82 | 96.79 | -43026.856 kJ/mol | 3.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.201 | 9.917 | 10.315 | 85.94 | 89.34 | 82.01 | -280.320 eV | 1.08% | 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.