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) | 29.189 | 5.922 | 22.014 | 90.00 | 129.11 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.920 | 5.454 | 21.422 | 90.00 | 129.21 | 90.00 | -1872.682 eV | 2.50% | Download CIF |
| MACE-OFF | C2/c (15) | 27.515 | 5.560 | 21.902 | 90.00 | 128.66 | 90.00 | -223971.558 kJ/mol | 2.10% | Download CIF |
| UMA Best | C2/c (15) | 29.190 | 5.923 | 22.015 | 90.00 | 129.10 | 90.00 | -1866.210 eV | 0.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.446 | 14.065 | 16.811 | 87.61 | 81.24 | 82.04 | -936.314 eV | 45.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.578 | 14.029 | 17.180 | 87.46 | 81.13 | 81.44 | -111985.634 kJ/mol | 45.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.819 | 14.445 | 17.370 | 86.18 | 80.85 | 81.27 | -933.052 eV | 46.48% | 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.