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 | Cc (9) | 20.524 | 7.695 | 18.825 | 90.00 | 96.53 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 21.040 | 7.446 | 18.914 | 90.00 | 99.38 | 90.00 | -2034.707 eV | 1.30% | Download CIF |
| MACE-OFF | Cc (9) | 20.170 | 7.484 | 18.996 | 90.00 | 98.52 | 90.00 | -242809.760 kJ/mol | 1.08% | Download CIF |
| UMA Best | Cc (9) | 20.530 | 7.696 | 18.829 | 90.00 | 96.53 | 90.00 | -2024.458 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 20.973 | 7.466 | 19.096 | 90.00 | 102.23 | 90.00 | -2034.716 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 20.124 | 7.612 | 19.183 | 90.00 | 100.69 | 90.00 | -242809.652 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Cc (9) | 20.924 | 7.784 | 19.060 | 90.00 | 99.16 | 90.00 | -2024.445 eV | 0.97% | 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.