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) | 10.768 | 13.440 | 8.489 | 90.00 | 93.75 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.852 | 13.134 | 8.548 | 90.00 | 93.54 | 90.00 | -830.401 eV | 0.64% | Download CIF |
| MACE-OFF | Cc (9) | 10.323 | 13.126 | 8.445 | 90.00 | 93.07 | 90.00 | -95402.104 kJ/mol | 1.23% | Download CIF |
| UMA Best | Cc (9) | 10.774 | 13.377 | 8.528 | 90.00 | 93.84 | 90.00 | -827.548 eV | 0.17% | Download CIF |
| GAFF+MACE | Cc (9) | 12.365 | 12.471 | 7.904 | 90.00 | 90.28 | 90.00 | -830.082 eV | 5.14% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.147 | 12.668 | 8.193 | 90.00 | 90.52 | 90.00 | -95401.791 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | Cc (9) | 11.274 | 13.005 | 8.410 | 90.00 | 92.45 | 90.00 | -827.395 eV | 1.60% | 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.