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) | 7.249 | 8.286 | 8.712 | 81.31 | 88.16 | 68.08 | - | - | Download CIF |
| MACE | P-1 (2) | 7.136 | 8.174 | 8.589 | 81.81 | 88.81 | 68.80 | -334.741 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 7.202 | 8.227 | 8.586 | 81.29 | 88.47 | 67.88 | -42280.794 kJ/mol | 0.52% | Download CIF |
| UMA Best | P-1 (2) | 7.236 | 8.277 | 8.709 | 81.21 | 88.24 | 68.17 | -334.173 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.021 | 7.948 | 8.754 | 96.55 | 96.41 | 104.93 | -334.761 eV | 6.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.238 | 8.061 | 8.486 | 97.39 | 92.53 | 108.84 | -42280.766 kJ/mol | 6.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.319 | 7.854 | 9.441 | 100.50 | 96.34 | 103.66 | -334.108 eV | 8.26% | 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.