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cesmix-mit
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InteratomicPotentials.jl
Contains methods and types for a variety interatomic potentials.
MIT License
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6
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Update ACE force descriptor output
#52
swyant
closed
7 months ago
2
Make DFTK integration an extension module
#51
mfherbst
opened
9 months ago
0
Merge InteratomicBasisPotentials.jl into InteratomicPotentials.jl + Updates from PotentialLearning.jl
#50
emmanuellujan
closed
8 months ago
1
Zero LJ potential, where non-zero value expected
#49
mfherbst
opened
1 year ago
0
Allow usage with AtomsBase 0.3
#48
mfherbst
closed
1 year ago
1
Add missing imports and change conflicting variable name in README
#47
rashidrafeek
closed
1 year ago
1
Fix README
#46
dynamic-queries
closed
1 year ago
1
README Typo
#45
dynamic-queries
closed
1 year ago
0
Fix incorrect backticks and formatting in equations.
#44
ayushpatnaikgit
closed
1 year ago
0
CPU Performance enhancements
#43
jrdegreeff
closed
2 years ago
2
Update README.md
#42
dallasfoster
closed
2 years ago
0
Documentation
#41
jrdegreeff
closed
2 years ago
2
Documentation revamp
#40
jrdegreeff
opened
2 years ago
0
LJ Integration Test
#39
dallasfoster
closed
2 years ago
1
How to aggregate parameters and hyperparameters for mixed potentials
#38
jrdegreeff
opened
2 years ago
0
How to handle multiple cutoffs in a mixed potential
#37
jrdegreeff
opened
2 years ago
0
Fix previous merge issues and add more unit tests for new features
#36
jrdegreeff
closed
2 years ago
1
Refine parameter interface part 2
#35
jrdegreeff
closed
2 years ago
2
add get_rcutoff and get_species functions to API
#34
jrdegreeff
closed
2 years ago
1
reorganize directories and tests in preparation for documentation
#33
jrdegreeff
closed
2 years ago
1
Refine parameter interface
#32
jrdegreeff
closed
2 years ago
2
simplify directory structure
#31
jrdegreeff
closed
2 years ago
1
Rework all tests and flesh out unit test suite
#30
jrdegreeff
closed
2 years ago
1
rework interface to enforce Unitful conventions
#29
jrdegreeff
closed
2 years ago
1
Cleanup
#28
jrdegreeff
closed
2 years ago
1
Embedded Atom Method Potential
#27
stefanbringuier
opened
2 years ago
1
add badges to README
#26
jrdegreeff
closed
2 years ago
0
remove outdated example
#25
jrdegreeff
closed
2 years ago
0
Working
#24
dallasfoster
closed
2 years ago
0
bump version to 0.1.12
#23
jrdegreeff
closed
2 years ago
0
potential fix for #21
#22
jrdegreeff
closed
2 years ago
1
Neighborlist leads to double counting.
#21
dallasfoster
closed
2 years ago
0
add energy_and_force to API
#20
jrdegreeff
closed
2 years ago
0
Expose methods that compute energies and forces simultaneously
#19
dallasfoster
closed
2 years ago
0
Expose methods with informative interface
#18
dallasfoster
closed
2 years ago
0
Implement switching functions
#17
dallasfoster
opened
2 years ago
0
fix new distance calculation for Dirichlet boundary conditions
#16
jrdegreeff
closed
2 years ago
2
fix signs on distance calculation
#15
jrdegreeff
closed
2 years ago
0
Redesign methods and structures for multi-element and IAP combinations
#14
dallasfoster
opened
2 years ago
4
Interface InteratomicPotentials.jl with ACE.jl
#13
dallasfoster
closed
2 years ago
0
Implement explicit multi-element version of SNAP
#12
dallasfoster
closed
2 years ago
0
Finish implementing ZBL potential
#11
dallasfoster
opened
2 years ago
0
Working
#10
dallasfoster
closed
2 years ago
0
Feedback
#9
jrdegreeff
closed
2 years ago
2
Working
#8
dallasfoster
closed
2 years ago
0
update to support AtomsBase 0.2
#7
jrdegreeff
closed
2 years ago
0
snapcpp
#6
exapde
closed
2 months ago
0
[WIP] Updating SNAP Implementation
#5
dallasfoster
closed
2 years ago
0
Revert "Update interatomic potentials"
#4
vchuravy
closed
2 years ago
0
Add an example for using Makie to plot configurations
#3
vchuravy
closed
2 years ago
0
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