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 (4) | 5.735 | 12.852 | 14.276 | 90.00 | 95.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.588 | 12.781 | 13.969 | 90.00 | 93.97 | 90.00 | -684.128 eV | 0.98% | Download CIF |
| MACE-OFF | P21 (4) | 5.446 | 12.814 | 13.934 | 90.00 | 96.60 | 90.00 | -88007.453 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21 (4) | 5.725 | 12.839 | 14.256 | 90.00 | 95.06 | 90.00 | -683.465 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 5.521 | 12.779 | 14.036 | 90.00 | 93.78 | 90.00 | -684.125 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.572 | 12.701 | 13.885 | 90.00 | 95.98 | 90.00 | -88007.421 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21 (4) | 5.722 | 12.752 | 14.289 | 90.00 | 94.85 | 90.00 | -683.394 eV | 0.20% | 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.