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) | 9.139 | 5.037 | 19.348 | 90.00 | 101.30 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.041 | 4.978 | 19.136 | 90.00 | 101.07 | 90.00 | -572.571 eV | 0.58% | Download CIF |
| MACE-OFF | P21 (4) | 8.988 | 5.002 | 19.146 | 90.00 | 102.22 | 90.00 | -70305.331 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 9.147 | 5.040 | 19.367 | 90.00 | 101.32 | 90.00 | -570.510 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.108 | 4.978 | 18.612 | 90.00 | 99.73 | 90.00 | -572.470 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.086 | 5.009 | 18.519 | 90.00 | 100.59 | 90.00 | -70305.203 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21 (4) | 9.254 | 5.051 | 18.819 | 90.00 | 99.41 | 90.00 | -570.406 eV | 0.89% | 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.