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) | 12.577 | 7.859 | 23.935 | 90.00 | 101.83 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.565 | 7.809 | 23.908 | 90.00 | 101.41 | 90.00 | -1551.053 eV | 0.18% | Download CIF |
| MACE-OFF | P21/c (14) | 12.247 | 7.543 | 23.392 | 90.00 | 101.95 | 90.00 | -170285.658 kJ/mol | 1.50% | Download CIF |
| UMA | P21/c (14) | 12.563 | 7.861 | 23.616 | 90.00 | 101.83 | 90.00 | -1546.650 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.035 | 7.427 | 25.439 | 90.00 | 102.12 | 90.00 | -1548.814 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.983 | 7.251 | 25.335 | 90.00 | 103.97 | 90.00 | -170284.646 kJ/mol | 3.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.133 | 7.313 | 25.705 | 90.00 | 102.69 | 90.00 | -1545.644 eV | 3.06% | 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.