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) | 10.857 | 6.787 | 25.435 | 90.00 | 102.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.811 | 6.191 | 25.084 | 90.00 | 99.12 | 90.00 | -1200.641 eV | 2.03% | Download CIF |
| MACE-OFF | P21 (4) | 9.857 | 6.468 | 24.595 | 90.00 | 98.72 | 90.00 | -158360.822 kJ/mol | 3.17% | Download CIF |
| UMA Best | P21 (4) | 10.861 | 6.790 | 25.427 | 90.00 | 102.03 | 90.00 | -1195.753 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.802 | 6.197 | 25.091 | 90.00 | 99.04 | 90.00 | -1200.627 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.696 | 6.594 | 25.268 | 90.00 | 101.71 | 90.00 | -159703.327 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21 (4) | 10.809 | 6.840 | 25.294 | 90.00 | 101.66 | 90.00 | -1195.594 eV | 0.33% | 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.