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Open-weight model · Text generation

LLM_Crystal_CIF

by Shehrozashoaib shehrozashoaib/LLM_Crystal_CIF

LLM_Crystal_CIF is an open-weight model for text generation from Shehrozashoaib, released under Apache License 2.0. Its published files total 26.3 GB.

LoRA adapters fine-tuning Qwen2.5-7B-Instruct to emit a full CIF crystal structure from a prompt of reduced composition + target space-group number. Part of a controlled composition-sweep study (MP-20: MPTS-52 training ratio at fixed volume/steps).

Parameters—
Context—
Weights25.2 GB
Licenseapache-2.0
AccessOpen weights
Monthly Downloads—

Model Card

By Shehrozashoaib, published under apache-2.0, revision 1a3cbe6a3e53.

LoRA adapters fine-tuning Qwen2.5-7B-Instruct to emit a full CIF crystal structure from a prompt of reduced composition + target space-group number. Part of a controlled composition-sweep study (MP-20: MPTS-52 training ratio at fixed volume/steps). Trained with Unsloth, LoRA r=32 / α=64, lr 1e-4, 24,000 unique training crystals, pinned 4,500 steps (no early stopping), 16-bit. Adapter base: unsloth/Qwen2.5-7B-Instruct (loads fine on stock Qwen/Qwen2.5-7B-Instruct). Finding: at matched volume + steps, match declines monotonically as the MP-20 fraction rises — the gain reported for "combined" data was volume, not symmetry composition. Each subfolder contains: model/ (LoRA adapter +…

Read Shehrozashoaib's full model card

LLM_Crystal_CIF — LoRA adapters for CIF generation

LoRA adapters fine-tuning Qwen2.5-7B-Instruct to emit a full CIF crystal structure from a prompt of reduced composition + target space-group number. Part of a controlled composition-sweep study (MP-20 : MPTS-52 training ratio at fixed volume/steps).

Trained with Unsloth, LoRA r=32 / α=64, lr 1e-4, 24,000 unique training crystals, pinned 4,500 steps (no early stopping), 16-bit. Adapter base: unsloth/Qwen2.5-7B-Instruct (loads fine on stock Qwen/Qwen2.5-7B-Instruct).

Adapters (by training composition, MP-20% : MPTS-52%)

Subfolder MP-20 % Best-of-10 match (full 8,096 MPTS-52 test)
comp_mp20_00 0 (pure MPTS-52 baseline) 30.1%
comp_mp20_25 25 30.4%
comp_mp20_50 50 29.5%
comp_mp20_75 75 28.0%
comp_mp20_100 100 (pure MP-20) 26.6%

Finding: at matched volume + steps, match declines monotonically as the MP-20 fraction rises — the gain reported for "combined" data was volume, not symmetry composition.

Each subfolder contains: model/ (LoRA adapter + adapter_config.json), tokenizer/, config.json, and training_stats.json.

GRPO adapters

grpo_crystext_reward/step2150 is a GRPO (RL) continuation of the rank_r32_s3407 SFT adapter, using the reward function from CrysText copied verbatim (+0.5 parses · +0.5 valid · +0.5 formula · +0.25/+0.25/+1.0 StructureMatcher at high/mid/low tolerance · −2 on failure), with their hyperparameters and batch geometry (lr 1e-6, 12 completions per step = 2 crystals × 6 generations). See grpo_crystext_reward/config.json for the full record.

Checkpoint Best-of-10 (full 8,096 MPTS-52 test) Strict-RMS (med Å)
rank_r32_s3407 (SFT start point) 29.9% 0.050
GRPO step 150 29.8% 0.053
GRPO step 1150 24.3% 0.108
grpo_crystext_reward/step2150 (uploaded) not evaluated —

Finding: GRPO did not improve on SFT here. The CrysText reward preserves SFT performance early (29.8% vs 29.9%) where this project's own reward designs cost ~2 pp, but the run degrades with more steps. The uploaded adapter is the last surviving checkpoint of a degrading run — it is published for provenance, not as a recommended model. For best quality use rank_r32_s3407 or comp_mp20_25. The two evaluated checkpoints (steps 150 and 1150) no longer exist as weights; their full predictions and validation panels are in the GitHub repo under results/grpo_crystext_reward/.

Prompt note. GRPO adapters were trained with a different system message than the SFT adapters — "You are an expert in materials science and crystallography. Return only one complete CIF file and nothing else." Prompt grpo_crystext_reward/* with that message; use the shorter one in the example below for every other adapter.

Usage

from transformers import AutoModelForCausalLM, AutoTokenizer
from peft import PeftModel

base = AutoModelForCausalLM.from_pretrained(
    "Qwen/Qwen2.5-7B-Instruct", torch_dtype="bfloat16", device_map="auto")
model = PeftModel.from_pretrained(base, "shehrozashoaib/LLM_Crystal_CIF", subfolder="comp_mp20_50/model")
tok = AutoTokenizer.from_pretrained("shehrozashoaib/LLM_Crystal_CIF", subfolder="comp_mp20_50/tokenizer")

messages = [
    {"role": "system", "content": "You are an expert in materials science and crystallography."},
    {"role": "user", "content": "Generate CIF for the given material description\n\n"
                                 "Material composition is FeCuS2. It has a space group number 122."},
]
prompt = tok.apply_chat_template(messages, tokenize=False, add_generation_prompt=True)
out = model.generate(**tok(prompt, return_tensors="pt").to(model.device),
                     max_new_tokens=3072, do_sample=True, temperature=0.6, top_p=0.9)
print(tok.decode(out[0], skip_special_tokens=True))

Code, datasets, and full results: see the companion GitHub repo shehrozashoaib/LLM_Crystal_CIF.

Identity and Version

Repository
shehrozashoaib/LLM_Crystal_CIF
Publisher
Shehrozashoaib
Task
Text generation
Modality
Text
Library
peft
Parameters
Not stated by the source
Languages
cif
Revision
1a3cbe6a3e5352f8d1ef6b4accee2a508ea38b35
First published
2026-06-16
Last updated
2026-10-18

Files and Weights

740 files, 26.3 GB in total. The weights are 83 files totalling 25.2 GB in bin, pt, pth, safetensors.

Weights83 files · 25.2 GB
Configuration288 files · 737.9 KB
Tokenizer210 files · 941.5 MB
Documentation63 files · 328.7 KB
Other95 files · 141.6 MB
Repository1 file · 7.0 KB
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comp25478_mp20_050/tokenizer/tokenizer_config.jsonTokenizer4.7 KB —
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comp25478_mp20_075/tokenizer/tokenizer_config.jsonTokenizer4.7 KB —
comp25478_mp20_075/tokenizer/vocab.jsonTokenizer2.8 MB —
comp_mp20_00/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
comp_mp20_00/tokenizer/tokenizer_config.jsonTokenizer379 B —
comp_mp20_100/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
comp_mp20_100/tokenizer/tokenizer_config.jsonTokenizer379 B —
comp_mp20_25/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
comp_mp20_25/tokenizer/tokenizer_config.jsonTokenizer379 B —
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comp_mp20_50/tokenizer/tokenizer_config.jsonTokenizer379 B —
comp_mp20_75/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
comp_mp20_75/tokenizer/tokenizer_config.jsonTokenizer379 B —
comps123456_mp20_25/tokenizer/merges.txtTokenizer1.7 MB —
comps123456_mp20_25/tokenizer/tokenizer.jsonTokenizer11.4 MB 9c5ae00e602b
comps123456_mp20_25/tokenizer/tokenizer_config.jsonTokenizer4.7 KB —
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comps123456_mp20_50/tokenizer/tokenizer_config.jsonTokenizer4.7 KB —
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comps123456_mp20_75/tokenizer/merges.txtTokenizer1.7 MB —
comps123456_mp20_75/tokenizer/tokenizer.jsonTokenizer11.4 MB 9c5ae00e602b
comps123456_mp20_75/tokenizer/tokenizer_config.jsonTokenizer4.7 KB —
comps123456_mp20_75/tokenizer/vocab.jsonTokenizer2.8 MB —
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curr_fwd_p1/tokenizer/tokenizer_config.jsonTokenizer379 B —
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curr_rev_p1/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
curr_rev_p1/tokenizer/tokenizer_config.jsonTokenizer379 B —
grpo_cont_sft2000_s123456/checkpoints/checkpoint-1000/merges.txtTokenizer1.7 MB —
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grpo_cont_sft2000_s123456/checkpoints/checkpoint-1000/tokenizer_config.jsonTokenizer4.7 KB —
grpo_cont_sft2000_s123456/checkpoints/checkpoint-1000/vocab.jsonTokenizer2.8 MB —
grpo_cont_sft2000_s123456/checkpoints/checkpoint-500/merges.txtTokenizer1.7 MB —
grpo_cont_sft2000_s123456/checkpoints/checkpoint-500/tokenizer.jsonTokenizer11.4 MB 145191e3b102
grpo_cont_sft2000_s123456/checkpoints/checkpoint-500/tokenizer_config.jsonTokenizer4.7 KB —
grpo_cont_sft2000_s123456/checkpoints/checkpoint-500/vocab.jsonTokenizer2.8 MB —
grpo_crystext_reward/step2150/tokenizer/tokenizer.jsonTokenizer11.4 MB 2f55e63353d3
grpo_crystext_reward/step2150/tokenizer/tokenizer_config.jsonTokenizer378 B —
grpo_disc_sft2000_s123456/checkpoint_latest/merges.txtTokenizer1.7 MB —
grpo_disc_sft2000_s123456/checkpoint_latest/tokenizer.jsonTokenizer11.4 MB 145191e3b102
grpo_disc_sft2000_s123456/checkpoint_latest/tokenizer_config.jsonTokenizer4.7 KB —
grpo_disc_sft2000_s123456/checkpoint_latest/vocab.jsonTokenizer2.8 MB —
grpo_disc_sft2000_s25478/checkpoint_latest/merges.txtTokenizer1.7 MB —
grpo_disc_sft2000_s25478/checkpoint_latest/tokenizer.jsonTokenizer11.4 MB 145191e3b102
grpo_disc_sft2000_s25478/checkpoint_latest/tokenizer_config.jsonTokenizer4.7 KB —
grpo_disc_sft2000_s25478/checkpoint_latest/vocab.jsonTokenizer2.8 MB —
grpo_r32_from3000_continuous/best/model/tokenizer.jsonTokenizer11.4 MB 2f55e63353d3
grpo_r32_from3000_continuous/best/model/tokenizer_config.jsonTokenizer378 B —
grpo_r32_from3000_continuous/best/tokenizer/tokenizer.jsonTokenizer11.4 MB 2f55e63353d3
grpo_r32_from3000_continuous/best/tokenizer/tokenizer_config.jsonTokenizer378 B —
grpo_r32_from3000_continuous/final/model/tokenizer.jsonTokenizer11.4 MB 2f55e63353d3
grpo_r32_from3000_continuous/final/model/tokenizer_config.jsonTokenizer378 B —
grpo_r32_from3000_continuous/final/tokenizer/tokenizer.jsonTokenizer11.4 MB 2f55e63353d3
grpo_r32_from3000_continuous/final/tokenizer/tokenizer_config.jsonTokenizer378 B —
grpo_r32_from3000_discrete/best/model/tokenizer.jsonTokenizer11.4 MB 2f55e63353d3
grpo_r32_from3000_discrete/best/model/tokenizer_config.jsonTokenizer378 B —
grpo_r32_from3000_discrete/best/tokenizer/tokenizer.jsonTokenizer11.4 MB 2f55e63353d3
grpo_r32_from3000_discrete/best/tokenizer/tokenizer_config.jsonTokenizer378 B —
grpo_r32_from3000_discrete/final/model/tokenizer.jsonTokenizer11.4 MB 2f55e63353d3
grpo_r32_from3000_discrete/final/model/tokenizer_config.jsonTokenizer378 B —
grpo_r32_from3000_discrete/final/tokenizer/tokenizer.jsonTokenizer11.4 MB 2f55e63353d3
grpo_r32_from3000_discrete/final/tokenizer/tokenizer_config.jsonTokenizer378 B —
psplit_datamatch/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
psplit_datamatch/tokenizer/tokenizer_config.jsonTokenizer379 B —
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psplit_datamatch_p1/tokenizer/tokenizer_config.jsonTokenizer379 B —
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psplit_k1000/tokenizer/tokenizer_config.jsonTokenizer379 B —
psplit_k3000/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
psplit_k3000/tokenizer/tokenizer_config.jsonTokenizer379 B —
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psplit_mp20base/tokenizer/tokenizer_config.jsonTokenizer379 B —
rank_r128_s1234/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
rank_r128_s1234/tokenizer/tokenizer_config.jsonTokenizer379 B —
rank_r128_s3407/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
rank_r128_s3407/tokenizer/tokenizer_config.jsonTokenizer379 B —
rank_r16_s1234/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
rank_r16_s1234/tokenizer/tokenizer_config.jsonTokenizer379 B —
rank_r16_s3407/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
rank_r16_s3407/tokenizer/tokenizer_config.jsonTokenizer379 B —
rank_r32_s1234/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
rank_r32_s1234/tokenizer/tokenizer_config.jsonTokenizer379 B —
rank_r32_s3407/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
rank_r32_s3407/tokenizer/tokenizer_config.jsonTokenizer379 B —
rank_r64_s1234/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
rank_r64_s1234/tokenizer/tokenizer_config.jsonTokenizer379 B —
rank_r64_s3407/tokenizer/tokenizer.jsonTokenizer11.4 MB 3fd169731d2c
rank_r64_s3407/tokenizer/tokenizer_config.jsonTokenizer379 B —
sft_mp52_s123456_to2000/tokenizer/merges.txtTokenizer1.7 MB —
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sft_mp52_s123456_to2000/tokenizer/tokenizer_config.jsonTokenizer4.7 KB —
sft_mp52_s123456_to2000/tokenizer/vocab.jsonTokenizer2.8 MB —
sft_mp52_s25478_to2000/model/merges.txtTokenizer1.7 MB —
sft_mp52_s25478_to2000/model/tokenizer.jsonTokenizer11.4 MB 9c5ae00e602b
sft_mp52_s25478_to2000/model/tokenizer_config.jsonTokenizer4.7 KB —
sft_mp52_s25478_to2000/model/vocab.jsonTokenizer2.8 MB —
sft_mp52_s25478_to2000/tokenizer/merges.txtTokenizer1.7 MB —
sft_mp52_s25478_to2000/tokenizer/tokenizer.jsonTokenizer11.4 MB 9c5ae00e602b
sft_mp52_s25478_to2000/tokenizer/tokenizer_config.jsonTokenizer4.7 KB —
sft_mp52_s25478_to2000/tokenizer/vocab.jsonTokenizer2.8 MB —

License and Download

License
apache-2.0
Access
Open weights, no gate
Download size
25.2 GB
Download from Shehrozashoaib

Released by Shehrozashoaib through its official repository on Hugging Face. Read the license.

Built From

Memory Requirements

PrecisionWeights in memory
As published25.2 GB

Weights only, from the published parameter count; the key-value cache and runtime add to this.

Questions About LLM_Crystal_CIF

Can I use LLM_Crystal_CIF commercially?

Yes. LLM_Crystal_CIF is released under Apache License 2.0. The Apache License 2.0 is a permissive open-source license. It permits commercial use, modification and redistribution. It requires keeping the license and copyright notices and any NOTICE file, stating significant changes, and it includes an express patent grant from contributors.

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