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) | 9.840 | 12.421 | 9.849 | 90.00 | 95.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.431 | 11.776 | 10.065 | 90.00 | 103.74 | 90.00 | -797.140 eV | 2.97% | Download CIF |
| MACE-OFF | P21/c (14) | 9.558 | 12.428 | 10.142 | 90.00 | 96.12 | 90.00 | -125057.292 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 9.871 | 12.510 | 9.955 | 90.00 | 96.28 | 90.00 | -793.388 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.594 | 11.521 | 10.088 | 90.00 | 104.20 | 90.00 | -797.134 eV | 3.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.612 | 12.366 | 10.127 | 90.00 | 96.62 | 90.00 | -125057.292 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.858 | 12.337 | 10.172 | 90.00 | 98.05 | 90.00 | -793.231 eV | 0.90% | 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.