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) | 4.013 | 10.660 | 12.643 | 106.11 | 93.74 | 91.46 | - | - | Download CIF |
| MACE | P-1 (2) | 3.973 | 10.446 | 12.810 | 106.53 | 94.99 | 91.15 | -343.059 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 4.144 | 10.661 | 11.697 | 104.93 | 99.39 | 90.92 | -48608.246 kJ/mol | 2.47% | Download CIF |
| UMA Best | P-1 (2) | 4.016 | 10.659 | 12.678 | 106.10 | 94.06 | 91.35 | -341.830 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.766 | 10.452 | 13.496 | 108.26 | 92.49 | 91.93 | -343.108 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.876 | 10.542 | 12.734 | 107.89 | 95.44 | 91.17 | -48608.201 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.887 | 10.690 | 13.203 | 108.91 | 93.17 | 93.16 | -341.799 eV | 1.78% | 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.