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) | 14.604 | 10.313 | 12.681 | 90.00 | 110.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.416 | 10.209 | 12.498 | 90.00 | 111.24 | 90.00 | -1101.400 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 14.387 | 10.004 | 12.422 | 90.00 | 111.69 | 90.00 | -126482.331 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 14.579 | 10.296 | 12.658 | 90.00 | 110.81 | 90.00 | -1098.697 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.051 | 10.642 | 12.274 | 90.00 | 114.12 | 90.00 | -1101.644 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.335 | 9.962 | 12.405 | 90.00 | 111.28 | 90.00 | -126482.319 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.461 | 10.210 | 12.602 | 90.00 | 110.14 | 90.00 | -1098.618 eV | 0.50% | 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.