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) | 12.470 | 11.592 | 11.964 | 90.00 | 109.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.391 | 11.377 | 11.513 | 90.00 | 108.76 | 90.00 | -1099.721 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 12.109 | 11.211 | 11.669 | 90.00 | 108.95 | 90.00 | -116544.928 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 12.441 | 11.493 | 11.878 | 90.00 | 109.31 | 90.00 | -1095.019 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.758 | 11.578 | 11.489 | 90.00 | 108.02 | 90.00 | -1099.311 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.265 | 11.428 | 11.220 | 90.00 | 105.49 | 90.00 | -116544.908 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.464 | 11.515 | 11.604 | 90.00 | 106.53 | 90.00 | -1094.936 eV | 0.93% | 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.