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) | 12.546 | 14.542 | 14.694 | 90.00 | 101.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.436 | 14.278 | 14.462 | 90.00 | 101.19 | 90.00 | -1687.550 eV | 0.75% | Download CIF |
| MACE-OFF | P21 (4) | 12.225 | 14.454 | 13.833 | 90.00 | 101.39 | 90.00 | -193258.057 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21 (4) | 12.489 | 14.568 | 14.435 | 90.00 | 101.00 | 90.00 | -1683.534 eV | 0.45% | Download CIF |
| GAFF+MACE | P21 (4) | 12.521 | 14.045 | 14.233 | 90.00 | 100.21 | 90.00 | -1687.633 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.931 | 13.097 | 14.508 | 90.00 | 101.00 | 90.00 | -193257.390 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21 (4) | 13.071 | 13.326 | 14.812 | 90.00 | 102.03 | 90.00 | -1683.103 eV | 2.27% | 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.