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 (4) | 5.025 | 7.795 | 19.528 | 90.00 | 95.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.058 | 7.757 | 18.090 | 90.00 | 95.78 | 90.00 | -498.585 eV | 1.42% | Download CIF |
| MACE-OFF | P21 (4) | 4.924 | 7.706 | 19.026 | 90.00 | 95.16 | 90.00 | -66224.590 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 5.023 | 7.789 | 19.502 | 90.00 | 95.82 | 90.00 | -496.586 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.141 | 7.649 | 18.186 | 90.00 | 97.26 | 90.00 | -498.137 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.899 | 7.736 | 18.992 | 90.00 | 95.63 | 90.00 | -66224.552 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21 (4) | 5.012 | 7.774 | 19.462 | 90.00 | 95.94 | 90.00 | -496.585 eV | 0.15% | 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.