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/c (14) | 10.111 | 6.167 | 13.608 | 90.00 | 93.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.158 | 6.312 | 13.163 | 90.00 | 95.29 | 90.00 | -509.080 eV | 1.18% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.144 | 6.185 | 13.247 | 90.00 | 94.73 | 90.00 | -97602.057 kJ/mol | 0.65% | Download CIF |
| UMA | P21/c (14) | 10.265 | 6.264 | 13.825 | 90.00 | 93.62 | 90.00 | -510.961 eV | 0.79% | Download CIF |
| GAFF+MACE | P21 (4) | 10.166 | 6.424 | 12.901 | 90.00 | 95.15 | 90.00 | -509.077 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.143 | 6.532 | 12.775 | 90.00 | 90.57 | 90.00 | -97602.041 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21 (4) | 10.345 | 6.613 | 13.386 | 90.00 | 90.25 | 90.00 | -510.772 eV | 2.17% | 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.