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) | 7.358 | 8.665 | 15.781 | 94.05 | 95.95 | 105.63 | - | - | Download CIF |
| MACE | P-1 (2) | 6.930 | 9.330 | 15.127 | 94.03 | 92.84 | 104.83 | -671.955 eV | 3.31% | Download CIF |
| MACE-OFF | P-1 (2) | 7.284 | 8.587 | 15.694 | 93.87 | 95.54 | 105.56 | -78712.651 kJ/mol | 0.47% | Download CIF |
| UMA Best | P-1 (2) | 7.398 | 8.723 | 15.871 | 93.69 | 96.01 | 105.82 | -668.471 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.735 | 9.626 | 14.965 | 95.10 | 90.34 | 103.58 | -672.007 eV | 4.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.888 | 8.957 | 15.681 | 95.15 | 92.73 | 102.10 | -78712.510 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.303 | 8.883 | 15.831 | 93.55 | 95.41 | 105.36 | -668.454 eV | 0.72% | 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.