Project 3 — Generative Inverse Design: generate → screen → score

What this is. A concept-validation bonus that demonstrates the inverse-design paradigm and wires up a full generate → screen → validate loop. Synthesizability is explicitly not claimed — the point is the method and the closed loop, not the individual candidates.

Position in the portfolio's screening funnel: Project 1 (screening) → Project 3 (generate new candidates) → Project 2 (high-accuracy MLIP-MD validation) → future electrochemical experiment.

Headline

• A full generate → screen → score loop runs end-to-end. MatterGen (conditioned on Li-P-S) → self-consistent MLIP convex hull + S.U.N. novelty → Project-1 CatBoost conductivity prior: 64 generated → 61 Li-bearing → 50 stable → 43 S.U.N.
• Two leads handed to Project 2 MD — Li₃PS₄ (gen_016, e_above_hull 0.006, a novel β-polymorph essentially on the hull) and LiPS₃ (gen_021, e_above_hull −0.031, an MLIP-predicted new ground state).
• The handoff produced the portfolio's rank-reversal headline: LiPS₃, scored last of the four by the cheap prior, was MD-validated in Project 2 as a strong conductor (~10 mS/cm).

Where this fits in the portfolio

Full pipeline diagram lives in the flagship repo: Solid-Electrolyte-MLIP-MD/figures/supplementary/08_pipeline_overview.png (generated by 08_pipeline_overview.py). This repo is Project 3 (generate) in that diagram — two of its S.U.N. leads (Li₃PS₄ gen016, LiPS₃ gen021) get MLIP-MD-validated in Solid-Electrolyte-MLIP-MD, including the ranking-reversal finding on LiPS₃.

MVP

1. Generate — sample candidate structures from a pretrained MatterGen diffusion model, conditioned on the chemical system Li-P-S.

   

   Raw MatterGen output is already skewed toward low e_above_hull under this conditioning — most of the funnel's attrition (64 → 43 S.U.N.) happens gently, not from a pile of wildly unstable structures (see the grey unstable tail above the 0.1 eV/atom cutoff).

2. Stability screen — relax each candidate with a universal MLIP (MACE-MP-0), compute e_above_hull (energy above the convex hull), and report S.U.N. (Stable + Unique + Novel) — the same lens MatterGen reports for itself.

3. Score — apply Project 1's OBELiX-trained CatBoost conductivity model to give survivors a coarse ranking prior.

4. Output — a shortlist of "new and relatively stable" candidates to hand to Project 2 MLIP-MD.

   

   Panel a is the screen+score result — stability (e_above_hull) vs the Project-1 conductivity prior for every candidate, S.U.N. status colour-coded; panel b is the output — the top-8 S.U.N. shortlist actually handed to Project 2. Full table and discussion in Results below.

Numbered pipeline scripts + reusable src/ (same convention as Projects 1 & 2)

script	role	runs on
src/generate.py + 01_generate.py	--source mattergen runs the official conditional-generation CLI; --source from-results reads an existing *_cif.zip; --source mp-demo pulls real Li-P-S phases as an offline plumbing fixture (not generative output; --rattle displaces atoms to mimic unrelaxed cells)	mattergen=GPU; else CPU
src/stability.py + 02_screen_stability.py	reference phases and candidates relaxed with the same MLIP → self-consistent convex hull → e_above_hull; --calc mace|chgnet (real) / lj (CPU plumbing fixture, energies meaningless)	GPU (except lj)
src/novelty.py	StructureMatcher de-dup among candidates (Unique) + comparison against known MP phases (Novel)	CPU
src/score.py + 03_score_conductivity.py	applies the vendored Project-1 model (featurize/predict + catboost_model.cbm) to give each candidate a log₁₀σ prior	CPU
04_rank_candidates.py	merge screen + score → candidates_final.csv + p3_runs.json + two quick-look figures	CPU
figures/make_publication_figure.py	builds a publication-grade composite figure from candidates_final.csv (landscape + shortlist, two panels, vector SVG)	CPU
notebooks/01_mattergen_pipeline.ipynb	cloud orchestration: stage A (isolated py3.10 venv runs MatterGen) → stage B (MACE screen + score)	Colab T4 / Vanda

# 0) install deps (Python 3.10-3.12; MatterGen generation is a SEPARATE py3.10 env, installed
#    separately -- see HPC_VANDA.md)
pip install -r requirements.txt

# local (CPU plumbing check, no GPU) -- proves the generate->screen->score->rank wiring works
python 01_generate.py --source mp-demo --max-demo 6 --rattle 0.1
python 02_screen_stability.py --calc lj --steps 3 --no-relax-cell
python 03_score_conductivity.py
python 04_rank_candidates.py --top 8

# cloud (GPU production) -- see notebooks/01_mattergen_pipeline.ipynb
python 01_generate.py --source mattergen --chemsys Li-P-S --batch-size 16 --num-batches 4
python 02_screen_stability.py --calc mace --ehull-cutoff 0.1
python 03_score_conductivity.py --stable-only && python 04_rank_candidates.py --top 8

Self-contained scoring. The Project-1 conductivity model is vendored under vendor/ (catboost_model.cbm + a self-contained p1_conductivity.py), so this repo clones and runs on its own — no need to clone Project 1 alongside. If the Project 1 repo happens to sit beside it (monorepo layout), score.py uses that instead — predictions are identical.

Design decisions

• Two-stage isolation. MatterGen pins Python 3.10 with its own torch/lightning stack, which clashes with the MACE screening environment. Generation runs as a CLI subprocess in a dedicated venv; screening/scoring run in the kernel; the --source from-results seam joins them, so the screening environment does not depend on the mattergen package.
• Self-consistent MLIP hull (not mixed MP/PBE energies). Reference phases and candidates are relaxed with the same universal MLIP before building the hull, avoiding the systematic e_above_hull bias you get from mixing "MLIP candidate energy vs PBE+U reference energy" (inconsistent reference states) — this matches MatterGen's own evaluator. Reference energies are cached by material_id, so re-runs are fast.
• CPU plumbing fixtures (mp-demo + lj). Following Project 1's --demo / Project 2's Lennard-Jones idea, the whole downstream pipeline can be developed and verified on a GPU-less laptop; those outputs are clearly labelled "plumbing check, non-physical".
• Require the mobile ion Li (01_generate.py --require-elements Li, on by default). Conditioned on chemical_system=Li-P-S, MatterGen also emits Li-free P–S binaries, which the Project-1 model happily scores — so a Li-ion-conductor screen must first require Li, or the shortlist head fills with meaningless Li-free phases (this run dropped 3 Li-free phases, keeping 61).
• Portable reference cache (data/ref_structures.json, not a pickle). Reference phases are cached as pymatgen Structure (as_dict), readable across pymatgen versions; a directly pickled MP entry fails to unpickle when the two ends run different pymatgen versions, so we use structure JSON.

Known limitations (disclosed)

• Most generated structures are unstable / unsynthesizable → they must pass the MLIP stability screen (this project's core signal).
• e_above_hull comes from an un-fine-tuned universal MLIP: a relative-stability indicator, not DFT-quantitative. The self-consistent hull removes the reference-state mismatch, but the MLIP's own bias remains.
• The conductivity score is a coarse ranking prior (Project-1 model): generated stoichiometries score with Family='unknown' and are often P1-symmetry; the score is for ranking and handoff to Project 2 MD only — not a quantitative σ.
• MatterGen's own paper validated a single synthesis → this is positioned as concept validation, with no over-promise.

Status

• ✅ Local CPU end-to-end plumbing verified (mp-demo, 6 real Li-P-S phases + lj hull): generate → screen (e_above_hull + de-dup + novelty, 96 MP reference phases incl. Li/P/S endpoints) → score (Project-1 CatBoost bridge, cross-project src name clash isolated) → rank + 2 figures, all wired. Note: lj energies are non-physical and mp-demo fixtures are not generative output, so novel=False for all of them (they are known phases) — which correctly confirms the novelty test.
• ✅ Cloud production run (NUS Vanda A40, 2026-07-01): MatterGen conditional generation of Li-P-S (batch 16×4=64) → Li filter (dropped 3 Li-free P–S binaries, keeping 61) → MACE-MP-0 self-consistent hull screen (96 reference phases) → Project-1 CatBoost scoring → ranked figures. See HPC_VANDA.md (PBS + Singularity, reusing Project 2's ~/macepkg, entirely free).
• ✅ W11: two leads (Li₃PS₄ gen016, LiPS₃ gen021) handed to Project 2 MLIP-MD for a real σ/Eₐ — one confirmed, one falsified (see the "W11" section of Solid-Electrolyte-MLIP-MD/README.md); unified pipeline diagram drawn (Solid-Electrolyte-MLIP-MD/figures/supplementary/08_pipeline_overview.png, linked at the top of this README).

Results (NUS Vanda A40, 2026-07-01)

64 generated → 61 Li-bearing → 50 stable → 43 S.U.N. (ehull_cutoff=0.1 eV/atom). Uniqueness and novelty are independent flags over the 61-candidate pool (54/61 unique; 61/61 novel — every survivor is a new polymorph vs the known MP phases), so the 43 S.U.N. is the stable ∧ unique ∧ novel intersection; full table in data/candidates_final.csv, counts in data/p3_runs.json. Figures for both the generation funnel and this stability-conductivity landscape are shown inline above, in MVP steps 1 and 4 respectively.

S.U.N. shortlist head (all Stable + Unique + Novel, ranked by the Project-1 model's predicted log₁₀σ):

candidate	e_above_hull (eV/atom)	predicted log₁₀σ (S/cm)	note
Li6PS	0.035	−6.69
Li3PS4	0.006	−6.83	β-Li3PS4 is a known fast-ion conductor; this is a generated novel polymorph, essentially on the hull
LiP5S4	0.080	−6.89
Li3PS4	0.036	−6.93	another novel Li3PS4 polymorph
Li4PS5	0.080	−6.94	argyrodite-adjacent stoichiometry
LiP4S5	0.070	−7.03
LiPS3	−0.031	−7.12	e_above_hull < 0 → an MLIP-predicted new ground state
Li8PS2	0.019	−7.12

Honest disclosure: e_above_hull comes from an un-fine-tuned MACE-MP-0 (relative stability, not DFT-quantitative); log₁₀σ is the Project-1 model's coarse ranking prior, not a quantitative σ; generated stoichiometries are often P1-symmetry. The shortlist is handed to Project 2 MLIP-MD for high-accuracy validation — positioned as concept validation, with no synthesizability claim.