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) | 10.647 | 8.044 | 12.270 | 90.00 | 93.01 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.550 | 7.923 | 12.123 | 90.00 | 93.01 | 90.00 | -698.631 eV | 0.60% | Download CIF |
| MACE-OFF | P21 (4) | 10.462 | 8.086 | 11.535 | 90.00 | 95.72 | 90.00 | -72941.740 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21 (4) | 10.628 | 8.018 | 12.240 | 90.00 | 93.02 | 90.00 | -694.976 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 10.352 | 7.981 | 12.276 | 90.00 | 93.21 | 90.00 | -698.503 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.347 | 7.988 | 12.188 | 90.00 | 93.22 | 90.00 | -72941.598 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21 (4) | 10.478 | 8.054 | 12.307 | 90.00 | 93.26 | 90.00 | -694.892 eV | 0.36% | 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.