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 | P212121 (19) | 6.280 | 10.811 | 22.686 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.071 | 10.736 | 22.251 | 90.00 | 90.00 | 90.00 | -1035.649 eV | 0.99% | Download CIF |
| MACE-OFF | P212121 (19) | 6.189 | 10.573 | 22.201 | 90.00 | 90.00 | 90.00 | -120510.856 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 6.272 | 10.797 | 22.662 | 90.00 | 90.00 | 90.00 | -1031.967 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.093 | 10.585 | 22.486 | 90.00 | 90.00 | 90.00 | -1035.585 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.207 | 10.242 | 22.879 | 90.00 | 90.00 | 90.00 | -120510.512 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.262 | 10.575 | 22.888 | 90.00 | 90.00 | 90.00 | -1031.872 eV | 0.56% | 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.