Computational Hardware

High-performance workstations and servers optimized for quantum mechanical simulations and large-scale materials modeling.

Primary Workstation

  • ProcessorAMD Ryzen 9 7950X3D (16 cores, 32 threads)
  • Memory64 GB DDR5-5600 ECC RAM
  • Storage1 TB NVMe SSD
  • GPUAsus Phoenix Radeon RX 550 4GB GDDR5
  • OSUbuntu 22.04 LTS

Secondary Workstation

  • ProcessorAMD Ryzen 7 7000X (8 cores, 16 threads)
  • Memory32 GB DDR5-5200 RAM
  • Storage1 TB NVMe SSD
  • GPUAsus Phoenix Radeon RX 550 4GB GDDR5
  • OSWindows 11 Pro

Simulation Software

Industry-standard and open-source computational packages for electronic structure, molecular dynamics, and materials informatics.

Density Functional Theory

CASTEP VASP Quantum ESPRESSO SIESTA

Many-Body & Quantum Chemistry

Gaussian PySCF Psi4 NWChem

Molecular Dynamics

LAMMPS GROMACS NAMD ASE DFTB+

Machine Learning & Informatics

PyTorch TensorFlow scikit-learn Matminer OVITO pymatgen

Visualization & Analysis

VESTA VMD OVITO Matplotlib Plotly Blender

Workflow & Automation

ASE FireWorks Airflow Git Docker Slurm

Access & Collaboration

Our computational resources are available to collaborators, visiting researchers, and mentored students.

For Students

Doctoral, Master's, and undergraduate students working on thesis projects under CRITMS mentorship receive dedicated compute time and software training.

For Collaborators

External researchers from academic institutions can request access for joint projects. Remote SSH access available for qualified collaborators.