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) | 4.784 | 6.170 | 15.635 | 90.00 | 101.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.756 | 6.056 | 15.608 | 90.00 | 103.71 | 90.00 | -304.136 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 4.718 | 6.060 | 15.251 | 90.00 | 100.67 | 90.00 | -32941.624 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 4.787 | 6.181 | 15.644 | 90.00 | 101.23 | 90.00 | -303.103 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.907 | 5.633 | 19.517 | 90.00 | 92.45 | 90.00 | -304.083 eV | 9.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.104 | 5.249 | 19.759 | 90.00 | 95.86 | 90.00 | -32941.287 kJ/mol | 9.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.033 | 5.701 | 20.090 | 90.00 | 93.69 | 90.00 | -303.020 eV | 9.34% | 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.