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) | 8.324 | 8.953 | 18.068 | 90.00 | 99.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.382 | 8.707 | 18.100 | 90.00 | 100.96 | 90.00 | -973.665 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 8.662 | 8.801 | 17.497 | 90.00 | 100.27 | 90.00 | -106083.674 kJ/mol | 1.58% | Download CIF |
| UMA | P21/c (14) | 8.395 | 8.916 | 17.692 | 90.00 | 99.20 | 90.00 | -969.484 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.454 | 8.712 | 17.947 | 90.00 | 100.86 | 90.00 | -973.646 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.778 | 8.731 | 17.284 | 90.00 | 101.07 | 90.00 | -106083.777 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.320 | 8.968 | 17.750 | 90.00 | 98.50 | 90.00 | -969.472 eV | 0.40% | 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.