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 | Pna21 (33) | 14.024 | 13.182 | 3.677 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.997 | 13.123 | 3.668 | 90.00 | 90.00 | 90.00 | -433.450 eV | 0.15% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.503 | 13.284 | 3.746 | 90.00 | 90.00 | 90.00 | -69847.734 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pna21 (33) | 14.038 | 13.191 | 3.679 | 90.00 | 90.00 | 90.00 | -431.580 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.238 | 13.256 | 3.575 | 90.00 | 90.00 | 90.00 | -433.452 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.718 | 13.259 | 3.636 | 90.00 | 90.00 | 90.00 | -69847.711 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.136 | 13.315 | 3.819 | 90.00 | 90.00 | 90.00 | -431.592 eV | 0.95% | 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.