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) | 8.104 | 32.550 | 8.686 | 90.00 | 101.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.921 | 31.023 | 8.861 | 90.00 | 100.05 | 90.00 | -1457.031 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 7.861 | 31.913 | 8.537 | 90.00 | 101.66 | 90.00 | -161819.844 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 8.106 | 32.562 | 8.689 | 90.00 | 101.40 | 90.00 | -1451.387 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.016 | 30.810 | 8.658 | 90.00 | 95.72 | 90.00 | -1456.800 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.923 | 30.851 | 8.548 | 90.00 | 96.44 | 90.00 | -161819.898 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.123 | 31.358 | 8.680 | 90.00 | 96.66 | 90.00 | -1451.348 eV | 1.10% | 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.