flare
Installation
Tutorials
Python Code Documentation
C++ Code Documentation
Frequently Asked Questions
Applications/Gallery
How To Contribute
How to Cite
flare
FLARE: Fast Learning of Atomistic Rare Events
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FLARE: Fast Learning of Atomistic Rare Events
Contents
Installation
Installation of FLARE
Requirements
Developer’s installation guide
Test FLARE installation
Trouble shooting
Acceleration with multiprocessing and MKL
Sparse Gaussian Process model
Full Gaussian Process model
Compile LAMMPS with FLARE
Compilation with CMake
Compilation for GPU with Kokkos
Basic usage
Running on a GPU with Kokkos
Notes on Newton (only relevant with Kokkos)
Tutorials
FLARE: Active Learning Bayesian Force Fields
Training a 2+3-body Gaussian Process from an AIMD Run
Roadmap Figure
Step 1: Setting up a Gaussian Process Object
Step 2 (Optional): Extracting the Frames from a previous AIMD Run
Step 3: Training your Gaussian Process
Pre-Training arguments
Build 2+3-body Mapped GP
Parse OTF log file
Construct GP model from log file
Map the GP force field & Dump LAMMPS coefficient file
Run LAMMPS with MGP pair style
Python Code Documentation
Bayesian Force Fields
Gaussian Process Force Fields
Predict
Helper functions for GP
FLARE ASE Calculator
Mapped Gaussian Process
Splines Methods
Formulation of Mapped Gaussian Process
Sparse Gaussian Process Force Fields
ASE Calculator of Sparse GP
Bayesian Active Learning
On-the-Fly Training
GP From AIMD
Conditions to add training data
ASE MD Engine
Fake MD
LAMMPS Calculator and MD
NoseHoover (NVT Ensemble)
Descriptors
Atomic Environments
Kernels
Single-element Kernels
Multi-element Kernels (simple)
Multi-element Kernels (Separate Parameters)
Cutoff Functions
Helper Functions
File Input and Output
Output
OTF Parser
Utility
Advanced Hyperparameters Set Up
Construct Atomic Environment
C++ Code Documentation
Structures
Bayesian force fields
Descriptors
Kernels
Frequently Asked Questions
Installation and Packages
Gaussian Processes
OTF (On-the-fly) Active-Learning
Offline-Learning
Production MD Simulations using a FLARE ML-FF
Applications/Gallery
How To Contribute
Git Workflow
General workflow
Master, development, and topic branches
Pushing changes to the MIR repo directly
Pushing changes from a forked repo
Code Standards
PEP 8
Docstrings
Tests
How to Cite