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) | 8.791 | 12.481 | 13.683 | 90.00 | 111.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.681 | 12.057 | 13.210 | 90.00 | 107.02 | 90.00 | -956.546 eV | 1.76% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.840 | 12.781 | 13.831 | 90.00 | 107.18 | 90.00 | -195105.079 kJ/mol | 1.07% | Download CIF |
| UMA | P21/c (14) | 8.974 | 12.758 | 13.969 | 90.00 | 111.71 | 90.00 | -951.314 eV | 1.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.332 | 12.022 | 14.796 | 90.00 | 115.10 | 90.00 | -955.995 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.607 | 13.253 | 14.793 | 90.00 | 112.91 | 90.00 | -195104.270 kJ/mol | 2.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.857 | 12.836 | 14.837 | 90.00 | 114.67 | 90.00 | -950.138 eV | 2.30% | 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.