Our lovely collabs:

CrystalMaker is the most-efficient way to visualize crystal and molecular structures. Its interactive design lets you "see the wood for the trees" and build your own visual understanding of complex materials. CrystalMaker transcends traditional crystallography software, letting you create dynamical visualizations with rotatable animations. Energy-modelling tools let you design and relax new structures, predict their vibrational properties, and explore how they interface with other materials.

Text credit to: CrystalMaker official website (https://crystalmaker.com/)

CrystalMaker®: Advanced Materials Modelling

OVITO: Open Visualization Tool

OVITO is a scientific data visualization and analysis software for molecular and other particle-based simulation models, which are commonly used in computational materials science and engineering, physics, and chemistry disciplines. The software has served as a valuable tool in over 13,000 research publications.

Text credit to: OVITO official website (https://www.ovito.org/)

Useful tools for molecular model visualization:

MoLFormers

MoLFormers is a suite of molecular foundation models that accelerate the development of chemicals, materials, and biologics. It includes a number of state-of-the-art pre-trained and fine-tuned models for molecular data analysis, property prediction, nearest neighbor retrieval, and discovery (such as design of catalysts, stability agents, antibodies, protein inhibitors) tasks, thus enabling molecular science at higher accuracy and success rate, lower cost, and faster speed. The suite contains high-quality families (encoder-only, encoder-decoder, decoder-only) of large molecular models that combine best-of-breed architectures (e.g., rotary embedding, multi-modal embedding, prompt tuning, linear attention, geometry encoder, etc.) and provide world-class predictive and generative AI capabilities.

Text credit to:                                                                                                       MoLFormers official website (https://molformer.res.ibm.com/)

More resources:

NU Student's presentation for Grand Canonical Monte Carlo simulations

Prof. Randall Snurr's presentation for Using Molecular Simulation to Predict Adsorption Properties

IIT Prof's presentation for Monte carlo in gibbs ensemble and semi-grand canonical ensemble