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) | 13.101 | 13.726 | 15.153 | 83.27 | 82.18 | 74.49 | - | - | Download CIF |
| MACE | P-1 (2) | 12.773 | 13.320 | 15.343 | 85.53 | 83.62 | 76.30 | -1779.727 eV | 1.63% | Download CIF |
| MACE-OFF | P-1 (2) | 12.933 | 13.576 | 14.847 | 81.73 | 81.03 | 74.50 | -176795.339 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 13.102 | 13.733 | 15.156 | 83.25 | 82.19 | 74.51 | -1773.537 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.589 | 13.838 | 15.259 | 87.69 | 82.88 | 73.16 | -1778.936 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.794 | 13.946 | 14.709 | 85.93 | 82.07 | 71.80 | -176795.119 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.863 | 14.031 | 15.059 | 86.92 | 82.60 | 71.74 | -1773.247 eV | 1.41% | 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.