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) | 5.706 | 25.812 | 7.337 | 90.00 | 100.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.573 | 25.797 | 7.114 | 90.00 | 101.54 | 90.00 | -722.129 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 5.494 | 25.739 | 6.972 | 90.00 | 97.72 | 90.00 | -82532.702 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 5.710 | 25.827 | 7.338 | 90.00 | 100.16 | 90.00 | -722.622 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.566 | 26.141 | 7.035 | 90.00 | 103.08 | 90.00 | -722.122 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.166 | 25.894 | 7.362 | 90.00 | 96.57 | 90.00 | -82532.693 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.453 | 25.877 | 7.295 | 90.00 | 98.73 | 90.00 | -722.579 eV | 1.01% | 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.