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) | 13.408 | 13.277 | 16.786 | 90.00 | 128.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.706 | 13.071 | 16.903 | 90.00 | 129.10 | 90.00 | -1605.859 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 13.117 | 13.071 | 16.613 | 90.00 | 128.80 | 90.00 | -178219.691 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 13.409 | 13.280 | 16.786 | 90.00 | 128.02 | 90.00 | -1599.926 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.686 | 13.063 | 16.924 | 90.00 | 129.26 | 90.00 | -1605.859 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.071 | 12.987 | 16.590 | 90.00 | 128.42 | 90.00 | -178219.653 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.234 | 13.195 | 16.534 | 90.00 | 127.43 | 90.00 | -1599.929 eV | 0.62% | 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.