added eval script for upet

.gitignore

@@ -29,4 +29,7 @@ __pycache__/
 # Evaluation outputs
 eval_results/
 **/eval_results/
-checkpoints_matris/
+checkpoints_matris/
+
+# macOS metadata
+.DS_Store

README.md

@@ -21,8 +21,13 @@ 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 start training of a new matris model, run
+The scripts are configured to be launched from the repository root directory. For example, to eval a matris model, run
 
 ```bash
 ./models/matris/scripts/run_matris.sh
-```
+```
+
+
+For Upet, Install the requirements:
+
+` pip install upet `

models/upet/scripts/eval_upet.sh

@@ -0,0 +1,98 @@
+#!/bin/bash
+
+set -e
+
+# =========================
+# Resolve paths
+# =========================
+SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
+UPET_DIR="$(cd "$SCRIPT_DIR/.." && pwd)"
+REPO_ROOT="$(cd "$SCRIPT_DIR/../../.." && pwd)"
+
+# =========================
+# Config
+# =========================
+XYZ_PATH="$REPO_ROOT/datasets/xyz/test.xyz"
+FORCES_KEY="forces"
+
+MODEL_TYPE="pet_mad_s"  
+# Options:
+#   upet_cons
+#   upet_noncons
+#   pet_mad_s
+
+PROGRESS=true # set to false for upet_noncons
+
+# =========================
+# Model-specific config
+# =========================
+case "$MODEL_TYPE" in
+    upet_cons)
+        EVAL_SCRIPT="$UPET_DIR/eval_upet_pt.py"
+        PT_PATH="$UPET_DIR/runs/seed42_upet_perstr_300ep_bs8_1e-4_lf5.pt"
+        ;;
+
+    upet_noncons)
+        EVAL_SCRIPT="$UPET_DIR/eval_upet_noncon_mtt.py"
+        PT_PATH="$UPET_DIR/runs/seed42_upet_noncon_300ep_bs8_1e-4_lf5.pt"
+        ;;
+
+    pet_mad_s)
+        EVAL_SCRIPT="$UPET_DIR/eval_upet_pt.py"
+        PT_PATH="$UPET_DIR/runs/seed42_pet-mad-s_perstr_100ep_bs8_1e-4_lf5.pt"
+        ;;
+
+    *)
+        echo "ERROR: Unknown MODEL_TYPE: $MODEL_TYPE"
+        echo "Valid options: upet_cons, upet_noncons, pet_mad_s"
+        exit 1
+        ;;
+esac
+
+# =========================
+# Flags
+# =========================
+PROGRESS_ARGS=()
+if [ "$PROGRESS" = true ]; then
+    PROGRESS_ARGS=(--progress)
+fi
+
+# =========================
+# Sanity checks
+# =========================
+if [ ! -f "$EVAL_SCRIPT" ]; then
+    echo "ERROR: Eval script not found:"
+    echo "$EVAL_SCRIPT"
+    exit 1
+fi
+
+if [ ! -f "$XYZ_PATH" ]; then
+    echo "ERROR: XYZ test dataset not found:"
+    echo "$XYZ_PATH"
+    exit 1
+fi
+
+if [ ! -f "$PT_PATH" ]; then
+    echo "ERROR: Checkpoint not found:"
+    echo "$PT_PATH"
+    exit 1
+fi
+
+# =========================
+# Run
+# =========================
+echo "======================================"
+echo "Running UPET evaluation"
+echo "Model type:  $MODEL_TYPE"
+echo "Eval script: $EVAL_SCRIPT"
+echo "XYZ path:    $XYZ_PATH"
+echo "PT path:     $PT_PATH"
+echo "Forces key:  $FORCES_KEY"
+echo "Progress:    $PROGRESS"
+echo "======================================"
+
+python3 "$EVAL_SCRIPT" \
+    --xyz "$XYZ_PATH" \
+    --pt-path "$PT_PATH" \
+    --forces-key "$FORCES_KEY" \
+    "${PROGRESS_ARGS[@]}"

mtt_eval_noncon/eval_noncon.yaml

@@ -0,0 +1,16 @@
+systems:
+  read_from: /home/anmka58/phd/research/hugging_face/catalyst_mxenes/datasets/xyz/test.xyz
+  length_unit: angstrom
+targets:
+  energy:
+    key: energy
+    unit: eV
+    forces: 'off'
+  non_conservative_forces:
+    key: forces
+    quantity: force
+    unit: eV/angstrom
+    type:
+      cartesian:
+        rank: 1
+    per_atom: true