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) | 5.809 | 24.292 | 8.547 | 90.00 | 99.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.768 | 24.689 | 8.251 | 90.00 | 96.44 | 90.00 | -855.777 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 5.753 | 23.975 | 8.508 | 90.00 | 100.34 | 90.00 | -95526.080 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 5.834 | 24.373 | 8.580 | 90.00 | 99.18 | 90.00 | -851.178 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.804 | 24.894 | 8.155 | 90.00 | 96.47 | 90.00 | -855.785 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.764 | 24.046 | 8.474 | 90.00 | 100.46 | 90.00 | -95526.069 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.858 | 24.491 | 8.532 | 90.00 | 99.21 | 90.00 | -851.160 eV | 0.31% | 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.