Datasets:

CatalystAnonymous
/

catalyst_mxenes

@@ -21,13 +21,25 @@ All model implementations, training code, evaluation code, and checkpoints are l
 - `runs/` — stores trained model checkpoints and experiment outputs.
 - `scripts/` — contains training, evaluation, and benchmarking shell scripts.
-The scripts are configured to be launched from the repository root directory. For example, to eval a matris model, run
 ```bash
-./models/matris/scripts/eval_matris.sh
 ```
-For Upet, Install the requirements:
-` pip install upet `

 - `runs/` — stores trained model checkpoints and experiment outputs.
 - `scripts/` — contains training, evaluation, and benchmarking shell scripts.
+All scripts are intended to be launched from the repository root directory. For example, run a model evaluation using:
 ```bash
+./models/<model_name>/scripts/eval_<model_name>.sh
 ```
+Additional seetings, like other models, can be changed inside these shell scripts
+## Installation
+We provide a conda/mamba environment file that should work for all four models.
+Create the environment with:
+```bash
+mamba env create -f catalyst_env.yml
+```
+Activate the environment using:
+```bash
+mamba activate catalyst
+```
+If some packages fail to install due to dependency conflicts, install the missing packages manually using `pip` or `mamba`.

catalyst_env.yml ADDED Viewed

	@@ -0,0 +1,332 @@

+name: catalyst
+channels:
+  - conda-forge
+  - nvidia
+  - pyg
+  - pytorch
+dependencies:
+  - _openmp_mutex=4.5
+  - absl-py=2.3.1
+  - aiohappyeyeballs=2.6.1
+  - aiohttp=3.12.15
+  - aiosignal=1.4.0
+  - alsa-lib=1.2.14
+  - aom=3.9.1
+  - async-timeout=5.0.1
+  - attr=2.5.2
+  - attrs=25.3.0
+  - blas=2.116
+  - blas-devel=3.9.0
+  - brotli=1.1.0
+  - brotli-bin=1.1.0
+  - brotli-python=1.1.0
+  - bzip2=1.0.8
+  - c-ares=1.34.5
+  - ca-certificates=2025.8.3
+  - cached-property=1.5.2
+  - cached_property=1.5.2
+  - cairo=1.18.4
+  - certifi=2025.8.3
+  - cffi=2.0.0
+  - charset-normalizer=3.4.3
+  - colorama=0.4.6
+  - contourpy=1.3.2
+  - cpython=3.10.18
+  - cuda-cudart=12.1.105
+  - cuda-cupti=12.1.105
+  - cuda-libraries=12.1.0
+  - cuda-nvrtc=12.1.105
+  - cuda-nvtx=12.1.105
+  - cuda-opencl=12.9.19
+  - cuda-runtime=12.1.0
+  - cuda-version=12.9
+  - cycler=0.12.1
+  - cyrus-sasl=2.1.28
+  - dav1d=1.2.1
+  - dbus=1.16.2
+  - double-conversion=3.3.1
+  - ffmpeg=8.0.0
+  - filelock=3.19.1
+  - font-ttf-dejavu-sans-mono=2.37
+  - font-ttf-inconsolata=3.000
+  - font-ttf-source-code-pro=2.038
+  - font-ttf-ubuntu=0.83
+  - fontconfig=2.15.0
+  - fonts-conda-ecosystem=1
+  - fonts-conda-forge=1
+  - fonttools=4.60.0
+  - freetype=2.14.1
+  - fribidi=1.0.16
+  - frozenlist=1.7.0
+  - fsspec=2025.9.0
+  - gdk-pixbuf=2.44.2
+  - gettext=0.25.1
+  - gettext-tools=0.25.1
+  - glslang=16.0.0
+  - gmp=6.3.0
+  - gmpy2=2.2.1
+  - graphite2=1.3.14
+  - grpcio=1.74.1
+  - h2=4.3.0
+  - h5py=3.14.0
+  - harfbuzz=11.5.1
+  - hdf5=1.14.6
+  - hpack=4.1.0
+  - hyperframe=6.1.0
+  - icu=75.1
+  - idna=3.10
+  - importlib-metadata=8.7.0
+  - intel-gmmlib=22.8.2
+  - intel-media-driver=25.3.4
+  - jinja2=3.1.6
+  - joblib=1.5.2
+  - keyutils=1.6.3
+  - kiwisolver=1.4.9
+  - krb5=1.21.3
+  - lame=3.100
+  - lcms2=2.17
+  - ld_impl_linux-64=2.44
+  - lerc=4.0.0
+  - level-zero=1.24.3
+  - libabseil=20250512.1
+  - libaec=1.1.4
+  - libasprintf=0.25.1
+  - libasprintf-devel=0.25.1
+  - libass=0.17.4
+  - libblas=3.9.0
+  - libbrotlicommon=1.1.0
+  - libbrotlidec=1.1.0
+  - libbrotlienc=1.1.0
+  - libcap=2.76
+  - libcblas=3.9.0
+  - libclang-cpp21.1=21.1.2
+  - libclang13=21.1.2
+  - libcublas=12.1.0.26
+  - libcufft=11.0.2.4
+  - libcufile=1.14.1.1
+  - libcups=2.3.3
+  - libcurand=10.3.10.19
+  - libcurl=8.14.1
+  - libcusolver=11.4.4.55
+  - libcusparse=12.0.2.55
+  - libdeflate=1.24
+  - libdrm=2.4.125
+  - libedit=3.1.20250104
+  - libegl=1.7.0
+  - libev=4.33
+  - libexpat=2.7.1
+  - libffi=3.4.6
+  - libflac=1.4.3
+  - libfreetype=2.14.1
+  - libfreetype6=2.14.1
+  - libgcc=15.1.0
+  - libgcc-ng=15.1.0
+  - libgcrypt-lib=1.11.1
+  - libgettextpo=0.25.1
+  - libgettextpo-devel=0.25.1
+  - libgfortran=15.1.0
+  - libgfortran-ng=15.1.0
+  - libgfortran5=15.1.0
+  - libgl=1.7.0
+  - libglib=2.86.0
+  - libglvnd=1.7.0
+  - libglx=1.7.0
+  - libgpg-error=1.55
+  - libgrpc=1.74.1
+  - libhwloc=2.12.1
+  - libiconv=1.18
+  - libjpeg-turbo=3.1.0
+  - liblapack=3.9.0
+  - liblapacke=3.9.0
+  - libllvm21=21.1.2
+  - liblzma=5.8.1
+  - libnghttp2=1.67.0
+  - libnpp=12.0.2.50
+  - libnsl=2.0.1
+  - libntlm=1.8
+  - libnvjitlink=12.1.105
+  - libnvjpeg=12.1.1.14
+  - libogg=1.3.5
+  - libopengl=1.7.0
+  - libopenvino=2025.2.0
+  - libopenvino-auto-batch-plugin=2025.2.0
+  - libopenvino-auto-plugin=2025.2.0
+  - libopenvino-hetero-plugin=2025.2.0
+  - libopenvino-intel-cpu-plugin=2025.2.0
+  - libopenvino-intel-gpu-plugin=2025.2.0
+  - libopenvino-intel-npu-plugin=2025.2.0
+  - libopenvino-ir-frontend=2025.2.0
+  - libopenvino-onnx-frontend=2025.2.0
+  - libopenvino-paddle-frontend=2025.2.0
+  - libopenvino-pytorch-frontend=2025.2.0
+  - libopenvino-tensorflow-frontend=2025.2.0
+  - libopenvino-tensorflow-lite-frontend=2025.2.0
+  - libopus=1.5.2
+  - libpciaccess=0.18
+  - libpng=1.6.50
+  - libpq=18.0
+  - libprotobuf=6.31.1
+  - libre2-11=2025.08.12
+  - librsvg=2.58.4
+  - libsndfile=1.2.2
+  - libsqlite=3.50.4
+  - libssh2=1.11.1
+  - libstdcxx=15.1.0
+  - libstdcxx-ng=15.1.0
+  - libsystemd0=257.9
+  - libtiff=4.7.1
+  - libudev1=257.9
+  - libunwind=1.8.3
+  - liburing=2.12
+  - libusb=1.0.29
+  - libuuid=2.41.2
+  - libva=2.22.0
+  - libvorbis=1.3.7
+  - libvpl=2.15.0
+  - libvpx=1.14.1
+  - libvulkan-loader=1.4.313.0
+  - libwebp-base=1.6.0
+  - libxcb=1.17.0
+  - libxcrypt=4.4.36
+  - libxkbcommon=1.11.0
+  - libxml2=2.15.0
+  - libxml2-16=2.15.0
+  - libxslt=1.1.43
+  - libzlib=1.3.1
+  - lightning-utilities=0.15.2
+  - llvm-openmp=15.0.7
+  - lz4-c=1.10.0
+  - markdown=3.9
+  - markupsafe=3.0.2
+  - matplotlib=3.10.6
+  - matplotlib-base=3.10.6
+  - mkl=2022.1.0
+  - mkl-devel=2022.1.0
+  - mkl-include=2022.1.0
+  - mpc=1.3.1
+  - mpfr=4.2.1
+  - mpg123=1.32.9
+  - mpmath=1.3.0
+  - multidict=6.6.3
+  - munkres=1.1.4
+  - ncurses=6.5
+  - networkx=3.4.2
+  - numpy=2.2.6
+  - ocl-icd=2.3.3
+  - opencl-headers=2025.06.13
+  - openh264=2.6.0
+  - openjpeg=2.5.4
+  - openldap=2.6.10
+  - openssl=3.5.3
+  - packaging=25.0
+  - pandas=2.3.2
+  - pango=1.56.4
+  - pcre2=10.46
+  - pillow=11.3.0
+  - pip=25.2
+  - pixman=0.46.4
+  - propcache=0.3.1
+  - protobuf=6.31.1
+  - psutil=7.1.0
+  - pthread-stubs=0.4
+  - pugixml=1.15
+  - pulseaudio-client=17.0
+  - pycparser=2.22
+  - pyg=2.6.1
+  - pyparsing=3.2.5
+  - pyside6=6.9.2
+  - pysocks=1.7.1
+  - python=3.10.18
+  - python-dateutil=2.9.0.post0
+  - python-tzdata=2025.2
+  - python_abi=3.10
+  - pytorch=2.4.0
+  - pytorch-cluster=1.6.3
+  - pytorch-cuda=12.1
+  - pytorch-lightning=2.5.0.post0
+  - pytorch-mutex=1.0
+  - pytorch-scatter=2.1.2
+  - pytorch-sparse=0.6.18
+  - pytorch-spline-conv=1.2.2
+  - pytz=2025.2
+  - pyyaml=6.0.3
+  - qhull=2020.2
+  - qt6-main=6.9.2
+  - re2=2025.08.12
+  - readline=8.2
+  - requests=2.32.5
+  - scikit-learn=1.7.2
+  - scipy=1.15.2
+  - sdl2=2.32.56
+  - sdl3=3.2.22
+  - setuptools=80.9.0
+  - shaderc=2025.4
+  - six=1.17.0
+  - snappy=1.2.2
+  - spirv-tools=2025.1
+  - svt-av1=3.1.2
+  - sympy=1.14.0
+  - tbb=2021.13.0
+  - tensorboard=2.20.0
+  - tensorboard-data-server=0.7.0
+  - threadpoolctl=3.6.0
+  - tk=8.6.13
+  - torchaudio=2.4.0
+  - torchmetrics=1.8.2
+  - torchtriton=3.0.0
+  - torchvision=0.19.0
+  - tornado=6.5.2
+  - tqdm=4.67.1
+  - typing-extensions=4.15.0
+  - typing_extensions=4.15.0
+  - tzdata=2025b
+  - unicodedata2=16.0.0
+  - urllib3=2.5.0
+  - wayland=1.24.0
+  - wayland-protocols=1.45
+  - werkzeug=3.1.3
+  - wheel=0.45.1
+  - x264=1!164.3095
+  - x265=3.5
+  - xcb-util=0.4.1
+  - xcb-util-cursor=0.1.5
+  - xcb-util-image=0.4.0
+  - xcb-util-keysyms=0.4.1
+  - xcb-util-renderutil=0.3.10
+  - xcb-util-wm=0.4.2
+  - xkeyboard-config=2.45
+  - xorg-libice=1.1.2
+  - xorg-libsm=1.2.6
+  - xorg-libx11=1.8.12
+  - xorg-libxau=1.0.12
+  - xorg-libxcomposite=0.4.6
+  - xorg-libxcursor=1.2.3
+  - xorg-libxdamage=1.1.6
+  - xorg-libxdmcp=1.1.5
+  - xorg-libxext=1.3.6
+  - xorg-libxfixes=6.0.1
+  - xorg-libxi=1.8.2
+  - xorg-libxrandr=1.5.4
+  - xorg-libxrender=0.9.12
+  - xorg-libxscrnsaver=1.2.4
+  - xorg-libxtst=1.2.5
+  - xorg-libxxf86vm=1.1.6
+  - yaml=0.2.5
+  - yarl=1.20.1
+  - zipp=3.23.0
+  - zstandard=0.25.0
+  - zstd=1.5.7
+  - pip:
+    - e3nn==0.4.4
+    - lmbd==0.1.1
+    - lmdb==2.2.0
+    - matscipy==1.2.0
+    - metatomic==0.1.0
+    - orjson==3.11.9
+    - prettytable==3.17.0
+    - pymatgen==2025.10.7
+    - torch-ema==0.3
+    - upet==0.1.2
+    - wandb==0.27.0
+prefix: "/home/anmka58/miniconda3/envs/catalyst"