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) | 10.852 | 12.744 | 10.025 | 90.00 | 90.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.489 | 12.716 | 10.101 | 90.00 | 90.34 | 90.00 | -915.639 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.692 | 12.686 | 9.813 | 90.00 | 94.64 | 90.00 | -107868.595 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 10.859 | 12.750 | 10.029 | 90.00 | 90.13 | 90.00 | -912.253 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.445 | 12.736 | 10.230 | 90.00 | 90.22 | 90.00 | -915.644 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.701 | 12.719 | 9.819 | 90.00 | 95.26 | 90.00 | -107868.586 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.938 | 12.858 | 10.144 | 90.00 | 94.28 | 90.00 | -912.166 eV | 0.86% | 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.