Datasets:

ArXiv:
License:
congfu commited on
Commit
fde0abe
·
verified ·
1 Parent(s): 987a83c

Update Code/database.md

Browse files
Files changed (1) hide show
  1. Code/database.md +2 -2
Code/database.md CHANGED
@@ -2,7 +2,7 @@
2
 
3
  ### Notes
4
  - The coordinates at the last step of one stage match the first step coordinates of the next stage
5
- - In some cases, the Hartree Fork results were copied to the raw DFT 1st file and in this case DFT 1st key is None
6
 
7
  ### Key-Value Structure
8
  - **Keys**:
@@ -34,7 +34,7 @@
34
  'gradient': {'atom': f'{element_letter}', 'charge': float(charge_val), 'dx': float(dx_val), 'dy': float(dy_val), 'dz': float(dz_val)}, ...
35
  }
36
  ```
37
- Note: DFT 1st stage for each molecule is calculated with either FireFly or SMASH. For SMASH method, it does not contain a charge value associated with each atom.
38
 
39
 
40
  ### Accessing LMDB Example
 
2
 
3
  ### Notes
4
  - The coordinates at the last step of one stage match the first step coordinates of the next stage
5
+ - In some cases, the Hartree Fork results were copied to the raw DFT first substage files and in this case the value of `DFT_1st` is None
6
 
7
  ### Key-Value Structure
8
  - **Keys**:
 
34
  'gradient': {'atom': f'{element_letter}', 'charge': float(charge_val), 'dx': float(dx_val), 'dy': float(dy_val), 'dz': float(dz_val)}, ...
35
  }
36
  ```
37
+ Note: `DFT_1st` stage for each molecule is calculated with either FireFly or SMASH. For SMASH method, it does not contain a charge value associated with each atom.
38
 
39
 
40
  ### Accessing LMDB Example