MolKet offers consulting and AI services for modeling solutions for quantum molecular dynamics and cryptography with cloud-based software on hybrid HPC and quantum computing platforms.
Note : Only Available on Web
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Our Complementary Services
Alongside the cloud services, we can help you in the followingDesigning algorithms for quantum molecular dynamics
Adapt your application using HPC/QC
Training, consultancy, and knowledge transfer
We provide fast and accurate molecular design simulations assisted by AI, performed and automated by hybrid quantum computing + HPC
Chemistry simulations are time consuming and complicated to prepare. Our goal is to make the design process easier and fast. We use AI to train general Hamiltonians for chemistry simulations that can be executed efficiently on HPC, quantum, computers, and on simulations of quantum computers.
We provide highly engineered, standard process for quantum chemistry simulations over MolKet Studio
How Does It Work?
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Choose your AI-assisted Environment
You can choose a jupyterhub like environment Or MolKet studio
You can use MolKet’s engine on your computer in visual studio or program it online on the web.
import molket_engine as me import molket_visual as mv import molket_data as md # define the molecular structure # insert H2 molecule molecule = me.Molecule('H_2') # define the geometry of the molecule: example H2 molecule.geometry = [('H', (0, 0, 0)), ('H', (0, 0, 0.74))] # you can also define a grid of points to sample the wavefunction r = [0.5,0.6, 0.7, 0.8, 0.9, 1.0, 1.1, 1.2,1.3,1.4,1.5,1.6, 1.7,1.8,1.9,2] # in Angstrom molecule.geometry = [('H', (0, 0, -r/2)), ('H', (0, 0, r/2))] -
Type your code or drag and design your simulation
Type your code in natural language, or choose from our library. Our AI-assistant will help you filling the code writing and suggest modules that you can use.
Alternatively, you can design the simulation in a flow chart format and our AI-assistant will convert it into code. Then, it will choose the proper modules and print the code sequence for to confirm.
# create the Hamiltonian operator with the molecule and data structure H_op = me.Operator('H_2') H_op.molecule = molecule # define the electronic basis set H_op.elec_basis = 'sto-3g' # define the nuclear motion basis set, the vibrational basis set H_op.nuc_basis = ('harmonic','Gaussian')
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MolKet's AI engine will assist in selecting the algorithms and computing platforms.
Depending on the computational complexity and the type of each step in the simulation, MolKet’s AI engine will choose the proper quantum/HPC architecture for you.
It will also optimize the execution on each type of hardware by training the general Hamiltonians and map them onto quantum
# define the rotational basis set (wavefunctions), ... # Default: spherical harmonics for linear molecules, and Wigner D-matrices for non-linear molecules. H_op.rot_basis = ('Ylm') # you can also define phase or choose real harmonics depending on the symmetry of the molecule # Define the chips for the computing part: the choice of the hardware and the backend H_op.Qchip = 'Qqx2' ## variations of Qqx4: Qqx2, Qqx3, Qqx4, Qqx5, Qqx20, Qqx_qasm_simulator ## accelerated computing with GPU H_op.HPCchip = 'GPU'
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Get the results and post-processing using builtin ML and AI libraries.
Depending on the computational complexity and the type of each step in the simulation, MolKet’s AI engine will choose the proper quantum/HPC architecture for you.
# choose the simulators for the quantum and HPC backends, to be used in analysis as well H_op.Qbackend = 'statevector_simulator' H_op.HPCbackend = 'local_qasm_simulator' vib_groundstate_energy= H_op.vib_eigE('0','groundstate') vib_WF0 = H_op.vib_eigW('0','groundstate') #H = H_vib + H_rot + H_elec + H_nuc
Our Development Model
We can help you by providing what you need from built-in libraries that help you in your execution.
Molket Founders
Taha Selim
Co-founder & Chief Executive Officer
Lead Tech Team
Theoretical & Computational Chemist
PhD candidate, Theoretical & Computational Chemistry,
IMM, Radboud University Nijmegen, the Netherlands.
M.Sc. of Quantum physics, Lasers, & Materials.
B.Sc. of Physics & Mathematics with Electronics & Communication Engineering.
Non-degree diploma in Business Administration.
