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 | P-1 (2) | 5.789 | 7.110 | 14.809 | 100.15 | 98.48 | 90.53 | - | - | Download CIF |
| MACE | P-1 (2) | 5.791 | 7.039 | 14.731 | 100.39 | 98.01 | 90.67 | -413.542 eV | 0.34% | Download CIF |
| MACE-OFF | P-1 (2) | 5.723 | 6.805 | 14.656 | 98.80 | 98.50 | 90.19 | -49706.993 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 5.795 | 7.110 | 14.826 | 100.11 | 98.47 | 90.53 | -412.885 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.853 | 6.930 | 14.734 | 100.80 | 97.20 | 91.11 | -413.536 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.751 | 6.789 | 14.632 | 99.17 | 98.95 | 90.04 | -49706.968 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.820 | 7.107 | 14.659 | 99.99 | 98.43 | 90.31 | -412.855 eV | 0.31% | 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.