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) | 6.017 | 5.065 | 18.896 | 90.00 | 92.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.016 | 5.090 | 18.846 | 90.00 | 92.43 | 90.00 | -395.028 eV | 0.14% | Download CIF |
| MACE-OFF | P21 (4) | 5.959 | 5.049 | 18.544 | 90.00 | 92.24 | 90.00 | -49656.281 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21 (4) | 6.031 | 5.074 | 18.934 | 90.00 | 92.47 | 90.00 | -393.598 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 6.162 | 5.185 | 18.094 | 90.00 | 91.61 | 90.00 | -395.029 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.147 | 5.050 | 17.872 | 90.00 | 91.57 | 90.00 | -49656.278 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21 (4) | 6.267 | 5.049 | 18.386 | 90.00 | 90.97 | 90.00 | -393.568 eV | 1.34% | 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.