Remote | Computational Chemistry Benchmark Consultant — $60–$90/hour

24-Mag•New York, NY

1d•Remote

About The Position

We are sharing a specialised part-time consulting opportunity for computational chemistry and electronic structure professionals experienced in PySCF, quantum chemistry calculations, Python-based scientific software, graduate-level problem design, and benchmark evaluation workflows. This role supports current and upcoming remote consulting opportunities focused on computational chemistry problem design, electronic structure workflow evaluation, scientific software task development, Python-based validation, and high-quality project execution. Selected professionals will design challenging research-grade computational problems, create precise expected outputs, develop validation logic, and refine task difficulty based on structured calibration feedback.

Requirements

Graduate-level expertise in computational chemistry, electronic structure theory, quantum chemistry, chemistry, chemical physics, materials science, or a closely related STEM field
MS, PhD, or equivalent research experience in a relevant domain
Hands-on experience using PySCF or other specialized computational chemistry software in real research workflows
Strong Python programming skills for scientific computing, validation logic, and task setup
Ability to design difficult problems where the challenge comes from reasoning strategy rather than brute computation
Comfort working independently and iterating on problem designs based on feedback
Ability to work in Linux, terminal-based environments, or remote compute sandboxes

Nice To Haves

Experience with ChEMBL-adjacent scientific workflows, molecular simulation tools, quantum chemistry packages, or other specialized scientific software
Familiarity with benchmark design, evaluation design, calibration workflows, or scientific task validation
Background in scientific pedagogy, exam design, problem-set creation, or graduate-level technical assessment
Experience with computational reproducibility, containerized environments, remote compute, or research software packaging
Ability to commit approximately 15–20 hours per week depending on project availability and scope

Responsibilities

Design original graduate-level computational chemistry problems grounded in real scientific workflows
Create tasks involving quantum chemistry calculations, electronic structure reasoning, and multi-step scientific software use
Develop problems that require precise outputs from fully specified computational setups
Design tasks that test strategic reasoning, experimental planning, query design, and interpretation of partial scientific outputs
Work with PySCF or related scientific software for quantum chemistry calculations
Design problems involving Hartree-Fock, DFT, TDDFT, CASSCF, post-HF methods, or related electronic structure workflows
Create tasks around excited-state analysis, orbital diagnostics, method selection, and challenging electronic structures
Interpret computational artifacts that arise from method limitations, edge cases, or software-specific behavior
Write Python problem setups, oracle functions, and solution validators
Refine tasks through calibration feedback until the difficulty reaches the target range
Evaluate whether tasks require real scientific reasoning rather than surface-level pattern matching
Maintain technical accuracy, reproducibility, and clear documentation across submitted task materials