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 | P21/c (14) | 6.119 | 13.814 | 16.621 | 90.00 | 100.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.765 | 13.141 | 15.300 | 90.00 | 99.33 | 90.00 | -855.193 eV | 3.24% | Download CIF |
| MACE-OFF | P21/c (14) | 5.414 | 12.872 | 16.449 | 90.00 | 101.21 | 90.00 | -106637.977 kJ/mol | 3.26% | Download CIF |
| UMA Best | P21/c (14) | 6.075 | 13.735 | 16.267 | 90.00 | 100.91 | 90.00 | -845.860 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.757 | 13.023 | 15.352 | 90.00 | 98.91 | 90.00 | -855.178 eV | 3.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.970 | 13.296 | 15.582 | 90.00 | 99.76 | 90.00 | -107774.943 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.006 | 13.664 | 15.339 | 90.00 | 99.29 | 90.00 | -846.215 eV | 1.92% | 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.