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) | 16.168 | 8.098 | 22.381 | 90.00 | 98.73 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.998 | 8.121 | 22.501 | 90.00 | 101.60 | 90.00 | -2001.785 eV | 0.58% | Download CIF |
| MACE-OFF | C2/c (15) | 15.934 | 8.053 | 22.092 | 90.00 | 97.71 | 90.00 | -212426.225 kJ/mol | 0.64% | Download CIF |
| UMA Best | C2/c (15) | 16.173 | 8.100 | 22.385 | 90.00 | 98.73 | 90.00 | -1993.580 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.956 | 8.140 | 22.491 | 90.00 | 101.74 | 90.00 | -2001.779 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.781 | 8.162 | 22.018 | 90.00 | 99.36 | 90.00 | -212426.161 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.931 | 8.236 | 22.477 | 90.00 | 100.60 | 90.00 | -1993.561 eV | 0.77% | 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.