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) | 6.042 | 5.086 | 19.479 | 90.00 | 95.19 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.872 | 5.074 | 19.359 | 90.00 | 95.58 | 90.00 | -396.587 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 5.998 | 5.019 | 19.024 | 90.00 | 95.17 | 90.00 | -47632.528 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 6.049 | 5.091 | 19.497 | 90.00 | 95.17 | 90.00 | -395.753 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 5.868 | 5.174 | 18.881 | 90.00 | 95.49 | 90.00 | -396.580 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.984 | 5.059 | 18.471 | 90.00 | 95.26 | 90.00 | -47632.522 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 6.052 | 5.116 | 18.796 | 90.00 | 95.67 | 90.00 | -395.707 eV | 0.76% | 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.