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 | P1 (1) | 8.914 | 10.559 | 10.687 | 82.78 | 72.07 | 70.26 | - | - | Download CIF |
| MACE | P1 (1) | 8.817 | 10.365 | 10.398 | 84.25 | 71.63 | 72.50 | -616.708 eV | 1.32% | Download CIF |
| MACE-OFF | P1 (1) | 8.780 | 10.405 | 10.523 | 82.11 | 72.78 | 70.01 | -75797.663 kJ/mol | 0.90% | Download CIF |
| UMA Best | P1 (1) | 8.921 | 10.566 | 10.699 | 82.76 | 72.07 | 70.26 | -614.132 eV | 0.04% | Download CIF |
| GAFF+MACE | P1 (1) | 8.679 | 10.212 | 10.485 | 86.47 | 76.23 | 73.94 | -616.679 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.732 | 10.343 | 10.592 | 82.49 | 72.80 | 70.88 | -75797.661 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P1 (1) | 8.796 | 10.509 | 10.871 | 82.44 | 71.63 | 71.65 | -614.070 eV | 0.79% | 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.