Simulation Box
Molecule → XYZ Converter
Enter any PubChem identifier (name, SMILES, CAS, InChI) to generate 3D coordinates.
Download .mol from Novoprolabs and drop it on the preview.
Periodic Table
Molecule Preview
⏣
Generate a molecule or drop a .mol file here
Sampling Mode
Annealing Theory Level
Quenching & Box Settings
Geometry Optimization
Geometry Refinement
Energy Refinement
COSMIC Screening
Pipeline Overview
Annealing
PM3
→
Geometry Optimization
GFN2-xTB
→
COSMIC 1
th=auto
→
Geometry Refinement
B97-3c
→
COSMIC 2
th=auto
→
Results
Final PES
Advanced ASCEC Configuration
Complete control over annealing, optimization, cosmic, and rescue behavior. Use the User Manual for parameter-level details.
Pipeline Overview
Annealing
PM3
→
Geometry Optimization
GFN2-xTB
→
COSMIC 1
th=auto
→
Geometry Refinement
B3LYP
→
COSMIC 2
th=auto
→
Results
Final PES
Annealing Theory Level
Quenching & Packing
Geometry Optimization
Geometry Optimization Input Preview
Geometry Refinement
Geometry Refinement Input Preview
Energy Refinement
Energy Refinement Input Preview
COSMIC Screening
COSMIC 1 (after optimization)
COSMIC 2 (after refinement)
Recovery Mode
COSMIC Weights
Tolerances
Molecule → XYZ Converter
⏣
Generate a molecule or drop a .mol file here
Simulation Box
Complete .asc File Preview
⚙️ Installation
Quick Start for Linux (bash): install once, then run your simulations with the configured aliases.
ASCEC requires Python 3.9+ (3.11 recommended) and uses ORCA as backend for the default workflow.
Warning
ORCA 6.0 is not supported due to parser limitations. Use the latest ORCA 6.1.1 (Linux).
The manual also includes ORCA installation instructions for Linux.
ORCA 6.0 is not supported due to parser limitations. Use the latest ORCA 6.1.1 (Linux).
The manual also includes ORCA installation instructions for Linux.
Option 1: Automatic "One-Click" Installation (Recommended)
What this script does automatically:
1) installs Miniconda if missing, 2) creates Python 3.11 environment (py11), 3) installs dependencies, 4) clones ASCEC into ~/software/ascec04, and 5) updates aliases/variables in ~/.bashrc.
1. Download the installation script
wget https://raw.githubusercontent.com/manuel2gl/qft-cosmic-ascec/main/install.sh
2. Run the script
bash install.sh
3. Reload your terminal configuration
source ~/.bashrc
Manual setup: open the User Manual and follow Step-by-Step Conda Installation.
Examples
Water Hexamer (B97-3c Refinement Theory Level)
Most stable motifs (top 3)
Hexamer ensemble
ASCEC Workflow Visuals
ASCEC annealing representation
COSMIC clustering example (H9)