ALKEMIE Matter Studio
index：
Introduction
Application
Architecture
Installation
High-throughput examples
High-throughput 1000-level Calculation Process
Dynamic Monte Carlo
First Principles Coupled With Thermodynamics Gibbs
First-principles And Body Modulus Coupling
Curie temperature calculation
Construct vacancy configurations and perform first-principles static calculations
Construct the doping configuration of phase change materials and perform first-principles static calculations
Construct the grain boundary configuration of phase change materials and perform first-principles static calculations
Construct atom configurations of substitution types and perform first-principles static calculations
Construct tetrahedral and octahedral interstitial atom configurations and perform first-principles static calculations
Index structure and visualization in 180,000 databases through Finder
High-throughput Automatic Calculation Process：First-principles Relaxation Calculation
First-principles Band Calculation
First-principles Density Of States Calculation
First-principles HSE Calculation
First-principles NEB Calculation
Lammps Relaxation Calculation
Viewing the multitasking working status of the computing module
Delete specified task
Change the high-throughput task queue
Automatic Analysis of Energy Volume
Automatic Format Display Of Energy, Volume, Band Gap
Automatic Statistical Analysis Of Energy, Volume, Band Gap
Automatic Scatter Plot Distribution Of Energy, Volume, Band Gap
Density analysis of electrical properties of materials
Band Diagram Analysis of Electrical Properties of Materials
OpenPhase Workflow
Opencalphd Workflow
Automatically Convert Data
Automatic Training Model
Automatic Prediction Based on Model
Automatically Link Large-scale Molecular Dynamics ASE for Simulation
Details of Widgets
Furture
ALKEMIE Matter Studio
ALKEMIE
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English
High-throughput Automatic Calculation Process：First-principles Relaxation Calculation
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Connect controls from left to right，
Optimize
WF
optimizes the crystal structure.
Documentation
1.5.0
Versions
1.6.8 (development)
1.5.0 (latest stable)
