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) | 3.955 | 12.096 | 29.776 | 90.00 | 92.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.871 | 12.133 | 29.533 | 90.00 | 94.19 | 90.00 | -955.017 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 3.797 | 12.020 | 29.304 | 90.00 | 92.27 | 90.00 | -105269.068 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 3.955 | 12.113 | 29.795 | 90.00 | 92.64 | 90.00 | -954.146 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 3.914 | 12.154 | 29.211 | 90.00 | 92.93 | 90.00 | -954.896 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.849 | 12.112 | 28.818 | 90.00 | 93.36 | 90.00 | -105268.974 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 3.984 | 12.186 | 29.120 | 90.00 | 93.58 | 90.00 | -954.047 eV | 0.70% | 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.