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 | C2/c (15) | 31.552 | 8.062 | 15.422 | 90.00 | 98.20 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.134 | 7.940 | 15.378 | 90.00 | 98.99 | 90.00 | -2680.080 eV | 0.59% | Download CIF |
| MACE-OFF | C2/c (15) | 31.008 | 7.965 | 15.065 | 90.00 | 97.93 | 90.00 | -247500.165 kJ/mol | 0.90% | Download CIF |
| UMA Best | C2/c (15) | 31.556 | 8.064 | 15.423 | 90.00 | 98.20 | 90.00 | -2664.606 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.728 | 7.955 | 15.445 | 90.00 | 97.98 | 90.00 | -2680.057 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.620 | 7.862 | 15.174 | 90.00 | 97.83 | 90.00 | -247500.291 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.012 | 8.200 | 15.381 | 90.00 | 96.70 | 90.00 | -2664.271 eV | 0.75% | 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.