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) | 19.852 | 3.805 | 26.883 | 90.00 | 129.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.253 | 3.545 | 27.405 | 90.00 | 131.10 | 90.00 | -1089.510 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 19.716 | 3.520 | 26.213 | 90.00 | 128.73 | 90.00 | -135875.251 kJ/mol | 1.87% | Download CIF |
| UMA Best | P21/c (14) | 19.861 | 3.806 | 26.900 | 90.00 | 129.73 | 90.00 | -1083.422 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.985 | 3.545 | 26.914 | 90.00 | 130.24 | 90.00 | -1089.062 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.556 | 3.743 | 26.029 | 90.00 | 128.72 | 90.00 | -135875.108 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.853 | 3.841 | 26.640 | 90.00 | 129.47 | 90.00 | -1083.290 eV | 0.33% | 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.