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 | P21/c (14) | 13.464 | 5.092 | 13.201 | 90.00 | 100.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.413 | 5.069 | 13.104 | 90.00 | 100.47 | 90.00 | -615.690 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 13.632 | 5.084 | 12.532 | 90.00 | 104.29 | 90.00 | -82159.667 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 13.466 | 5.095 | 13.211 | 90.00 | 100.95 | 90.00 | -615.451 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.513 | 5.059 | 12.934 | 90.00 | 100.34 | 90.00 | -615.696 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.348 | 5.096 | 12.834 | 90.00 | 103.93 | 90.00 | -82159.634 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.243 | 5.196 | 13.185 | 90.00 | 102.37 | 90.00 | -615.454 eV | 0.77% | 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.