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) | 13.627 | 12.612 | 11.037 | 90.00 | 106.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.024 | 11.903 | 11.107 | 90.00 | 96.55 | 90.00 | -1184.926 eV | 2.75% | Download CIF |
| MACE-OFF | P21/c (14) | 13.537 | 12.193 | 10.512 | 90.00 | 104.92 | 90.00 | -131161.776 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 13.633 | 12.613 | 11.037 | 90.00 | 106.97 | 90.00 | -1181.342 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.249 | 12.421 | 11.085 | 90.00 | 103.67 | 90.00 | -1183.903 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.481 | 12.285 | 10.541 | 90.00 | 104.99 | 90.00 | -131161.737 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.599 | 12.545 | 11.006 | 90.00 | 106.22 | 90.00 | -1181.265 eV | 0.24% | 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.