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) | 15.055 | 4.451 | 26.366 | 90.00 | 117.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.299 | 4.446 | 25.803 | 90.00 | 114.69 | 90.00 | -1089.133 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 14.572 | 4.293 | 26.190 | 90.00 | 116.33 | 90.00 | -124776.695 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 15.060 | 4.452 | 26.374 | 90.00 | 117.10 | 90.00 | -1085.322 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.323 | 4.431 | 25.862 | 90.00 | 114.90 | 90.00 | -1089.110 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.548 | 4.284 | 26.347 | 90.00 | 116.74 | 90.00 | -124776.686 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.045 | 4.480 | 26.564 | 90.00 | 118.29 | 90.00 | -1085.320 eV | 0.35% | 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.