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) | 29.971 | 9.054 | 5.115 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 28.872 | 9.026 | 5.079 | 90.00 | 90.00 | 90.00 | -891.177 eV | 0.78% | Download CIF |
| MACE-OFF | Pna21 (33) | 28.616 | 8.984 | 5.130 | 90.00 | 90.00 | 90.00 | -127601.468 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pna21 (33) | 29.959 | 9.060 | 5.113 | 90.00 | 90.00 | 90.00 | -885.324 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 28.384 | 9.050 | 5.155 | 90.00 | 90.00 | 90.00 | -891.178 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 28.676 | 8.994 | 5.063 | 90.00 | 90.00 | 90.00 | -127601.488 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pna21 (33) | 30.330 | 9.107 | 4.982 | 90.00 | 90.00 | 90.00 | -885.190 eV | 0.73% | 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.