COSMIC Explorer

CO₂ Solvent Materials Informatics Collection — Interactive Explorer

An interactive web application for browsing 3,200+ organic solvents with 3D molecular visualization
and comprehensive physical, thermodynamic, electronic, and CO₂ capture properties.

---

Live Demo

Open index.html via a local HTTP server:

cd COSMIC
python -m http.server 8080
# Then visit http://localhost:8080

Note: A local server is required because the app loads CSV and XYZ data files via fetch().

---

Features

• 3D Molecular Viewer — Interactive ball-and-stick models rendered with Three.js. Rotate, zoom, and fullscreen support. Bond connectivity is computed in real-time from DFT-optimized XYZ geometries using covalent radii.
• 3,200+ Solvents — Searchable and sortable list with pagination. Filter by solvent ID or SMILES.
• Multi-Source Data Integration — Properties merged from three independent computational pipelines:
  • COSMO-RS thermodynamic predictions (24 properties)
  • DFT quantum-mechanical calculations (13 properties)
  • CO₂ solubility predictions
• Materials Project–Inspired UI — Three-column detail view with left navigation, central content sections, and a right-hand property summary sidebar.

---

Data Sources

File	Records	Description
COSMO-RS/pure_solvent_properties_data.csv	3,203	Viscosity, density, boiling/melting/flash point, dielectric constant, vapor pressure, critical constants, enthalpies, Gibbs energy, vdW area/volume, solubility parameter, synthetic accessibility
Quantum_mechanics_DFT/DFT_Computed_Properties.csv	3,019	SCF energy, dipole moment, HOMO/LUMO/gap, polarizability, partial charges, vibrational frequencies
COSMO-RS/solubility_co2.csv	3,015	Predicted CO₂ solubility (mol/L) from COSMO-RS
xyz_files/Optimized_Geometry_xyz/	~2,600	DFT-optimized molecular geometries in XYZ format

---

Project Structure

COSMIC/
├── index.html                              # Web application (single-file)
├── image.png                               # Logo
├── COSMO-RS/
│   ├── pure_solvent_properties_data.csv    # Physical & thermodynamic properties
│   └── solubility_co2.csv                  # CO₂ solubility data
├── Quantum_mechanics_DFT/
│   └── DFT_Computed_Properties.csv         # Electronic structure properties
└── xyz_files/
    └── Optimized_Geometry_xyz/             # ~2,600 XYZ geometry files

---

Detail View Sections

Section	Source	Properties Shown
Summary	All	Key properties overview (boiling point, density, viscosity, HOMO-LUMO gap, CO₂ solubility)
Physical Properties	COSMO-RS	Viscosity, density, boiling/melting/flash point, dielectric constant, vapor pressure, molar volume, solubility parameter
Thermodynamics	COSMO-RS	Ideal gas entropy, enthalpies of formation/combustion/fusion/sublimation, Gibbs energy
Critical Constants	COSMO-RS	Critical temperature, pressure, volume; triple point temperature
Molecular Descriptors	COSMO-RS	van der Waals area & volume, parachor, synthetic accessibility
Electronic Structure	DFT	SCF energy, HOMO, LUMO, gap, dipole moment, polarizability, partial charges, vibrational frequencies
Bonding	XYZ	Bond types, average distances, and counts (computed from geometry)
CO₂ Solubility	COSMO-RS	Solubility value and capture rating (High / Moderate / Low)

---

Technology

• Three.js (v0.160.0) — WebGL-based 3D molecular rendering
• OrbitControls — Camera interaction (rotate, zoom, pan)
• Vanilla JavaScript — No build tools or frameworks required
• Single HTML file — Zero dependencies to install

---

How Bonds Are Computed

XYZ files contain only atomic coordinates. Bonds are determined at runtime using covalent radii:

For each atom pair (i, j):
    d = Euclidean distance between atoms i and j
    threshold = (covalent_radius_i + covalent_radius_j) × 1.3
    minimum   = (covalent_radius_i + covalent_radius_j) × 0.4
    if minimum ≤ d ≤ threshold → bond exists

This is a standard approach in computational chemistry visualization tools.

---

Licensing

This repository is released under the MIT License.

---

Acknowledgments

The COSMIC database was developed as part of research on organic solvents for electrochemical CO₂ reduction (CO₂ER). Data spans quantum chemical (DFT), thermodynamic (COSMO-RS), and classical molecular dynamics (MD) calculations covering solvents from 11 chemical classes.

---

Contact

Ruiqi Luo GitHub: @RuiqiLuo