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) | 6.023 | 7.550 | 28.742 | 90.00 | 91.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.047 | 7.559 | 28.548 | 90.00 | 90.85 | 90.00 | -931.498 eV | 0.29% | Download CIF |
| MACE-OFF | P21 (4) | 5.879 | 7.220 | 28.675 | 90.00 | 91.34 | 90.00 | -85416.187 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21 (4) | 5.998 | 7.502 | 28.733 | 90.00 | 91.55 | 90.00 | -929.320 eV | 0.21% | Download CIF |
| GAFF+MACE | P21 (4) | 6.064 | 7.310 | 29.840 | 90.00 | 94.11 | 90.00 | -931.145 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.865 | 7.169 | 29.596 | 90.00 | 94.71 | 90.00 | -85416.042 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21 (4) | 6.036 | 7.331 | 30.077 | 90.00 | 90.97 | 90.00 | -928.940 eV | 1.37% | 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.