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) | 7.280 | 9.312 | 20.750 | 90.00 | 98.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.449 | 9.095 | 20.546 | 90.00 | 101.16 | 90.00 | -942.690 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 7.043 | 9.296 | 20.152 | 90.00 | 98.15 | 90.00 | -115641.807 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 7.278 | 9.317 | 20.747 | 90.00 | 98.85 | 90.00 | -939.986 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.768 | 8.946 | 20.822 | 90.00 | 103.64 | 90.00 | -942.702 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.471 | 8.672 | 20.537 | 90.00 | 93.68 | 90.00 | -115641.167 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.696 | 8.609 | 21.410 | 90.00 | 96.74 | 90.00 | -939.215 eV | 2.94% | 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.