issues
search
globus-labs
/
mof-generation-at-scale
Create new MOFs by combining generative AI and simulation on HPC
MIT License
18
stars
5
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Preserve information about anchor atoms from generation
#40
WardLT
closed
10 months ago
1
Add output files to run
#39
WardLT
closed
11 months ago
1
Add seeds option to generation functions
#38
WardLT
opened
11 months ago
0
Update the serial workflow with new assembly functions
#37
WardLT
closed
11 months ago
1
Add glue code which makes records from ligands and nodes
#36
WardLT
closed
11 months ago
1
Lammps polaris
#35
williamyxl
closed
9 months ago
1
Create training set from new list of MOFs
#34
WardLT
closed
8 months ago
1
Write a Colmena Application and CLI runscript
#33
WardLT
closed
9 months ago
0
Add ability to make new MOFs from generated linkers
#32
WardLT
closed
11 months ago
0
Fix tests and environment
#31
WardLT
closed
11 months ago
0
Add code for scoring lattice strain
#30
WardLT
closed
12 months ago
2
Polaris LAMMPS compilatuib with CUDA MPS
#29
williamyxl
closed
8 months ago
1
Add code for combining new Linkers and with existing Nodes
#28
WardLT
closed
11 months ago
2
Detect the lattice parameter change during a MD run
#27
WardLT
closed
11 months ago
2
Scale supercell according to to system size
#26
WardLT
opened
1 year ago
1
Prepare for running LAMMPS in workflow
#25
WardLT
closed
1 year ago
1
Add utility functions for MOF->CIF/VASP/Atoms
#24
WardLT
closed
9 months ago
2
Decide on a good interchange format for 3D structures
#23
WardLT
closed
1 year ago
2
Add scripts for parsing hMOF
#22
WardLT
closed
1 year ago
0
Find out about Mohamad's datasets
#21
WardLT
closed
8 months ago
2
Add generative AI components
#20
WardLT
closed
11 months ago
1
Add a starting point for workflow script
#19
WardLT
closed
1 year ago
0
Add cif2lammps
#18
williamyxl
closed
1 year ago
4
Figure out other toolsets we should integrate with
#17
WardLT
closed
8 months ago
5
Initial draft of a data model
#16
WardLT
closed
1 year ago
1
Add files via upload
#15
williamyxl
closed
1 year ago
0
Add cif2lammps
#14
WardLT
closed
1 year ago
0
Add files via upload
#13
williamyxl
closed
1 year ago
0
Update ZIFFF_construction.py
#12
williamyxl
closed
1 year ago
0
Add files via upload
#11
williamyxl
closed
1 year ago
0
Update environment-cpu.yml
#10
williamyxl
closed
1 year ago
0
Add files via upload
#9
williamyxl
closed
1 year ago
0
Add files via upload
#8
williamyxl
closed
1 year ago
0
Update Dreiding_constants.py
#7
williamyxl
closed
1 year ago
0
Create readme
#6
williamyxl
closed
1 year ago
0
Add files via upload
#5
williamyxl
closed
1 year ago
0
Create __init__.py
#4
williamyxl
closed
1 year ago
0
Add files via upload
#3
williamyxl
closed
1 year ago
0
Update template based on first meeting
#2
WardLT
closed
1 year ago
2
Add CI
#1
WardLT
closed
1 year ago
0
Previous