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) | 10.207 | 22.817 | 7.082 | 90.00 | 90.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.807 | 22.698 | 7.295 | 90.00 | 91.16 | 90.00 | -1161.846 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 10.113 | 22.524 | 6.941 | 90.00 | 90.20 | 90.00 | -130617.496 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 10.218 | 22.847 | 7.101 | 90.00 | 90.06 | 90.00 | -1156.601 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.621 | 22.778 | 7.423 | 90.00 | 93.14 | 90.00 | -1161.856 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.260 | 22.929 | 7.494 | 90.00 | 95.55 | 90.00 | -130617.446 kJ/mol | 3.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.405 | 23.117 | 7.789 | 90.00 | 95.21 | 90.00 | -1156.392 eV | 3.67% | 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.