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) | 6.424 | 31.818 | 9.034 | 90.00 | 123.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.385 | 31.789 | 8.972 | 90.00 | 123.24 | 90.00 | -1090.088 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 6.282 | 30.876 | 8.999 | 90.00 | 124.58 | 90.00 | -122314.579 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 6.447 | 31.911 | 9.059 | 90.00 | 123.46 | 90.00 | -1084.773 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.481 | 34.708 | 8.704 | 90.00 | 127.72 | 90.00 | -1089.702 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.420 | 34.052 | 8.643 | 90.00 | 130.01 | 90.00 | -122314.349 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.521 | 34.741 | 8.882 | 90.00 | 128.64 | 90.00 | -1084.613 eV | 2.53% | 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.