TheJacksonLab/RMC_LAMMPS

Repository for implementation of reactive monte carlo for doped molecular systems in LAMMPS

Language: C++ - Size: 16.6 KB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 0 - Forks: 0

TheJacksonLab/OMG_PhysicalProperties

Language: Python - Size: 174 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

TheJacksonLab/ECG_LAMMPS

Repository for implementation of ECG-style methods in LAMMPS

Language: C++ - Size: 25.4 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

TheJacksonLab/condition_set_opt

Repository for code that produces results in the paper "Active Learning High Coverage Sets of Complementary Reaction Conditions"

Language: Jupyter Notebook - Size: 12.4 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

TheJacksonLab/ExtendedMetaboliteReactionNetwork

Language: Python - Size: 16.6 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

TheJacksonLab/OpenMacromolecularGenome

Language: Python - Size: 236 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 15 - Forks: 3

TheJacksonLab/Anisotropic_CG_ConjPoly_Model

LAMMPS Implementation of the anisotropic coarse-grained model for conjugated polymers

Language: Python - Size: 1.04 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 4 - Forks: 0

TheJacksonLab/ChiralLCPolymerML

Language: Python - Size: 12.7 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

TheJacksonLab/shortest_path_thermoset

Repository for shortest path analysis in thermosets

Language: Python - Size: 106 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0

TheJacksonLab/QM_ML_BondBreaking

Language: Python - Size: 126 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0

TheJacksonLab/ClosedLoopTransfer

Language: Python - Size: 5.51 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0

TheJacksonLab/gECG_thiophene

Code for Generalized ECG for thiophene polymers paper

Language: Python - Size: 386 KB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0

TheJacksonLab/ECG_ScoringMetric

Language: Python - Size: 3.39 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

TheJacksonLab/ContinuouslyGatedMessagePassing

Language: Python - Size: 1000 Bytes - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

TheJacksonLab/CDS_Projects_2023

Repository for CDS Course Final Projects for Fall 2023

Language: Jupyter Notebook - Size: 25.9 MB - Last synced at: 12 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1

TheJacksonLab/DKL_ECG

Code for DKL-ECG implementation in "Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes"

Language: Jupyter Notebook - Size: 358 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

TheJacksonLab/ECG_ActiveLearning

Dataset and code for "Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning"

Language: Python - Size: 47.2 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 5 - Forks: 0