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) | 29.863 | 5.741 | 7.989 | 90.00 | 92.91 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.705 | 5.730 | 8.098 | 90.00 | 93.37 | 90.00 | -988.175 eV | 0.39% | Download CIF |
| MACE-OFF | C2/c (15) | 29.559 | 5.732 | 7.467 | 90.00 | 93.18 | 90.00 | -103113.207 kJ/mol | 1.31% | Download CIF |
| UMA Best | C2/c (15) | 29.889 | 5.751 | 8.021 | 90.00 | 93.08 | 90.00 | -984.645 eV | 0.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.630 | 5.528 | 8.459 | 90.00 | 93.73 | 90.00 | -988.138 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.459 | 5.675 | 7.523 | 90.00 | 93.09 | 90.00 | -103113.162 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.670 | 5.588 | 8.326 | 90.00 | 93.73 | 90.00 | -984.616 eV | 1.33% | 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.