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) | 29.279 | 10.438 | 4.643 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 29.557 | 10.337 | 4.672 | 90.00 | 90.00 | 90.00 | -1023.366 eV | 0.42% | Download CIF |
| MACE-OFF | Pna21 (33) | 29.170 | 10.179 | 4.436 | 90.00 | 90.00 | 90.00 | -99617.209 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pna21 (33) | 29.319 | 10.453 | 4.649 | 90.00 | 90.00 | 90.00 | -1018.167 eV | 0.07% | Download CIF |
| GAFF+MACE | Pna21 (33) | 29.419 | 10.042 | 4.770 | 90.00 | 90.00 | 90.00 | -1023.232 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 29.118 | 9.977 | 4.545 | 90.00 | 90.00 | 90.00 | -99617.104 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pna21 (33) | 29.349 | 10.167 | 4.784 | 90.00 | 90.00 | 90.00 | -1018.027 eV | 0.98% | 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.