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) | 12.761 | 10.135 | 21.377 | 90.00 | 111.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.617 | 10.071 | 21.043 | 90.00 | 112.98 | 90.00 | -1554.574 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 12.460 | 10.006 | 20.908 | 90.00 | 110.81 | 90.00 | -184692.816 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 12.725 | 10.122 | 21.361 | 90.00 | 111.86 | 90.00 | -1550.113 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.720 | 10.083 | 20.638 | 90.00 | 111.47 | 90.00 | -1554.448 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.510 | 10.021 | 20.765 | 90.00 | 110.63 | 90.00 | -184692.802 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.731 | 10.059 | 21.259 | 90.00 | 111.77 | 90.00 | -1549.981 eV | 0.26% | 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.