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) | 8.422 | 14.870 | 10.099 | 90.00 | 118.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.447 | 14.830 | 10.104 | 90.00 | 118.22 | 90.00 | -760.636 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 8.231 | 14.452 | 10.009 | 90.00 | 118.20 | 90.00 | -87102.588 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 8.425 | 14.873 | 10.110 | 90.00 | 118.31 | 90.00 | -758.113 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.570 | 15.412 | 10.911 | 90.00 | 116.14 | 90.00 | -760.234 eV | 3.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.247 | 15.162 | 10.753 | 90.00 | 117.11 | 90.00 | -87102.423 kJ/mol | 3.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.514 | 15.368 | 10.823 | 90.00 | 116.24 | 90.00 | -757.713 eV | 3.74% | 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.