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 | P-1 (2) | 10.726 | 17.103 | 17.994 | 69.76 | 72.86 | 75.94 | - | - | Download CIF |
| MACE | P-1 (2) | 10.354 | 17.445 | 17.623 | 102.42 | 104.33 | 104.52 | -1975.884 eV | 9.84% | Download CIF |
| MACE-OFF | P-1 (2) | 10.274 | 16.598 | 17.904 | 69.85 | 73.43 | 79.26 | -196347.857 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 10.728 | 17.106 | 17.998 | 69.75 | 72.86 | 75.95 | -1970.444 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.331 | 17.141 | 17.949 | 103.30 | 104.99 | 102.03 | -1975.410 eV | 9.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.170 | 16.469 | 18.097 | 70.43 | 73.90 | 79.65 | -196347.491 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.555 | 16.913 | 18.166 | 103.14 | 106.73 | 102.01 | -1970.159 eV | 9.25% | 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.