mlip-guide
Universal and specialized machine learning interatomic potentials for rapid atomistic simulation without DFT. Covers model selection, usage patterns, validation strategies, and known limitations.
npx skills add majiayu000/claude-skill-registry --skill mlip-guide --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
--- name: mlip-guide description: Machine Learning Interatomic Potentials (MLIPs) (4 sub-skills: mace-advanced, mlip-validation, torchsim-batch, universal-mlip) --- # Machine Learning Interatomic Potentials (MLIPs) Universal and specialized machine learning interatomic potentials for rapid atomistic simulation without DFT. Covers model selection, usage patterns, validation strategies, and known limitations. ## Sub-Skills | Sub-Skill | Directory | Description | |---|---|---| | Universal MLIPs | `universal-mlip/` | MACE-MP-0, CHGNet, M3GNet/MatGL, SevenNet-0: setup, usage, benchmarking, and validation against DFT | | TorchSim Batch GPU | `torchsim-batch/` | GPU-accelerated batch MD and optimization with TorchSim: 10-100x speedup, auto-batching, parallel relaxation and screening | ## Method Decision Guide ``` What do you need MLIPs for? Quick geometry relaxation / screening many structures? --> universal-mlip/ (MACE-MP-0 medium is fastest, CHGNet is a good alternative) --> torchsim-batch/ (GPU available? 10-100x faster batch relaxation with TorchSim) Molecular dynamics (phonons, thermal, diffusion)? --> universal-mlip/ (MACE-MP-0 large for best accuracy) --> torchsim-batch/ (GPU avail
- Sub-Skills
- Method Decision Guide
- Pre-installed vs. Installable
What does the mlip-guide skill do?
Universal and specialized machine learning interatomic potentials for rapid atomistic simulation without DFT. Covers model selection, usage patterns, validation strategies, and known limitations.
How do I install it?
Run `npx skills add majiayu000/claude-skill-registry --skill mlip-guide --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From majiayu000/claude-skill-registry, a repository with 534 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.