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 | C2/c (15) | 21.616 | 12.810 | 16.191 | 90.00 | 98.93 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.468 | 12.725 | 15.690 | 90.00 | 99.64 | 90.00 | -2881.988 eV | 0.81% | Download CIF |
| MACE-OFF | C2/c (15) | 21.070 | 12.644 | 15.641 | 90.00 | 98.90 | 90.00 | -318937.431 kJ/mol | 1.21% | Download CIF |
| UMA Best | C2/c (15) | 21.514 | 12.805 | 16.042 | 90.00 | 98.54 | 90.00 | -2869.223 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.469 | 12.706 | 15.697 | 90.00 | 99.41 | 90.00 | -2882.027 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.005 | 12.634 | 15.662 | 90.00 | 98.05 | 90.00 | -318937.409 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | C2 (5) | 21.565 | 12.755 | 15.966 | 90.00 | 100.10 | 90.00 | -2868.988 eV | 0.45% | 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.