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README.md
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## Models
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| Compound | CSD Code | Energy MAE<br>(meV/atom) | Force MAE<br>(meV/Å) | Model | Dataset |
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|----------|----------|:---------------------:|:-----------------:|:-----:|:-------:|
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| Resorcinol | RESORA | 1.
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| Durene | DURENE | 1.
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| Coumarin | COUMAR | 1.
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| Benzamide | BZAMID |
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| Niacinamide | NICOAM | 1.
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| Nicotinamide | NICOAC | 1.
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| Isonicotinamide | EHOWIH |
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| Pyrazinamide | PYRIZIN | 1.
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| Benzoic acid | BENZAC | 1.
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| Acridine | ACRDIN | 3.
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| **Mean** | | **1.
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## Training Protocol
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## Models
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| Compound | CSD Code | Energy MAE<br>(meV/atom) | Force MAE<br>(meV/Å) | Model | Dataset |
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|----------|----------|:---------------------:|:-----------------:|:-----:|:-------:|
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| Resorcinol | RESORA | 1.568 | 3.903 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/resora.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/resora_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/resora_valid.h5) |
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| Durene | DURENE | 1.647 | 5.193 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/durene.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/durene_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/durene_valid.h5) |
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| Coumarin | COUMAR | 1.670 | 4.296 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/coumar.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/coumar_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/coumar_valid.h5) |
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| Benzamide | BZAMID | 0.713 | 8.786 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/bzamid.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/bzamid_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/bzamid_valid.h5) |
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| Niacinamide | NICOAM | 1.513 | 7.207 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/nicoam.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/nicoam_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/nicoam_valid.h5) |
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| Nicotinamide | NICOAC | 1.201 | 5.824 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/nicoac.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/nicoac_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/nicoac_valid.h5) |
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| Isonicotinamide | EHOWIH | 1.912 | 10.809 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/ehowih.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/ehowih_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/ehowih_valid.h5) |
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| Pyrazinamide | PYRIZIN | 1.634 | 6.732 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/pyrizin.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/pyrizin_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/pyrizin_valid.h5) |
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| Benzoic acid | BENZAC | 1.329 | 7.897 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/benzac.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/benzac_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/benzac_valid.h5) |
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| Acridine | ACRDIN | 3.700 | 8.300 | [↓ model](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/models/acridine.model) | [↓ train](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/acridine_train.h5) [↓ valid](https://huggingface.co/adamlaho/MC-MLIP/resolve/main/datasets/acridine_valid.h5) |
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| **Mean** | | **1.689** | **6.895** | | |
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## Training Protocol
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