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) | 10.189 | 8.010 | 14.872 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.476 | 7.934 | 14.772 | 90.00 | 90.00 | 90.00 | -830.434 eV | 0.74% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.047 | 7.909 | 15.026 | 90.00 | 90.00 | 90.00 | -95400.181 kJ/mol | 0.62% | Download CIF |
| UMA Best | Pna21 (33) | 10.201 | 8.103 | 14.857 | 90.00 | 90.00 | 90.00 | -827.119 eV | 0.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.710 | 7.671 | 14.865 | 90.00 | 90.00 | 90.00 | -830.426 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.330 | 7.608 | 15.145 | 90.00 | 90.00 | 90.00 | -95400.160 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.553 | 7.771 | 15.042 | 90.00 | 90.00 | 90.00 | -827.050 eV | 1.28% | 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.