diff --git a/tools/xtb/.shed.yml b/tools/xtb/.shed.yml
new file mode 100644
index 00000000..3f0619fb
--- /dev/null
+++ b/tools/xtb/.shed.yml
@@ -0,0 +1,13 @@
+
+name: xtb_molecular_optimization
+owner: recetox
+description: Performs semiempirical molecular optimization.
+long_description: |
+ The xtb molecular optimization tool is based on the Semiempirical Tight Binding method GFNn-xTB implemented in the
+ xtb (extended tight binding) program package. It handles coord and XYZ input formats, and optimize calculations at three
+ convergence levels.
+categories:
+ - Metabolomics
+remote_repository_url: "https://github.com/RECETOX/galaxytools/tree/master/tools/xtb"
+homepage_url: "https://github.com/grimme-lab/xtb"
+type: unrestricted
diff --git a/tools/xtb/macros.xml b/tools/xtb/macros.xml
new file mode 100644
index 00000000..96b5d133
--- /dev/null
+++ b/tools/xtb/macros.xml
@@ -0,0 +1,29 @@
+
+ 6.6.1
+
+
+
+
+
+
+
+
+
+
diff --git a/tools/xtb/test-data/initial_mol.coord b/tools/xtb/test-data/initial_mol.coord
new file mode 100644
index 00000000..78f338a3
--- /dev/null
+++ b/tools/xtb/test-data/initial_mol.coord
@@ -0,0 +1,26 @@
+$coord
+ -5.99455141918216 -0.78682526666358 0.39370554088116 o
+ -3.63830860571141 0.01577921314370 -0.52394546541572 c
+ -6.35936304761218 -2.10863199931285 2.70896019470081 c
+ -3.55829760157918 1.30103864253559 -2.83710252323663 c
+ -1.37182778317785 -0.42798517278855 0.80154623317728 c
+ -5.79337117591535 1.74470854216158 -4.15870138601214 o
+ -1.24576415337952 2.14009593929399 -3.80929102550083 c
+ 0.95939505639800 0.38378447872495 -0.17733189956940 c
+ 0.99635809940287 1.69597250539800 -2.49145271771405 c
+ 3.28572350531010 -0.11846693077585 1.30693458804557 c
+ 5.61705972845345 -0.10469082732464 0.32679033879514 c
+ 7.86643852955582 -0.65707667092152 1.94484943605965 c
+ -5.32333959684569 -3.93320036751666 2.66940822690469 h
+ -5.70103915744816 -0.93681282920432 4.32059422314034 h
+ -8.40293177644150 -2.50316901968901 2.95745918013747 h
+ -1.40671212744523 -1.41886306642894 2.59009642143871 h
+ -5.80002301187533 2.67033419270594 -5.83513412327771 h
+ -1.18548188999223 3.15210097101181 -5.58646506248980 h
+ 2.73579430567572 2.42368713887178 -3.27655833360389 h
+ 3.06831051462959 -0.59798493499297 3.28804786844385 h
+ 5.93406128592112 0.25488625973914 -1.65921733226687 h
+ 8.01034117397408 0.76605717654990 3.48047867975194 h
+ 9.61237539369864 -0.57937113266178 0.78425523913359 h
+ 7.69517265084765 -2.57395816033127 2.78205480121556 h
+$end
diff --git a/tools/xtb/test-data/initial_mol.xyz b/tools/xtb/test-data/initial_mol.xyz
new file mode 100644
index 00000000..8bdc536a
--- /dev/null
+++ b/tools/xtb/test-data/initial_mol.xyz
@@ -0,0 +1,26 @@
+24
+
+O -3.17218 -0.41637 0.20834
+C -1.92531 0.00835 -0.27726
+C -3.36523 -1.11584 1.43352
+C -1.88297 0.68848 -1.50133
+C -0.72594 -0.22648 0.42416
+O -3.06572 0.92326 -2.20069
+C -0.65923 1.13249 -2.01579
+C 0.50769 0.20309 -0.09384
+C 0.52725 0.89747 -1.31842
+C 1.73873 -0.06269 0.69160
+C 2.97242 -0.05540 0.17293
+C 4.16274 -0.34771 1.02917
+H -2.81699 -2.08136 1.41259
+H -3.01686 -0.49574 2.28636
+H -4.44664 -1.32462 1.56502
+H -0.74440 -0.75083 1.37062
+H -3.06924 1.41308 -3.08782
+H -0.62733 1.66802 -2.95623
+H 1.44772 1.28256 -1.73388
+H 1.62368 -0.31644 1.73996
+H 3.14017 0.13488 -0.87802
+H 4.23889 0.40538 1.84179
+H 5.08665 -0.30659 0.41501
+H 4.07211 -1.36208 1.47220
diff --git a/tools/xtb/xtb_molecular_optimization.xml b/tools/xtb/xtb_molecular_optimization.xml
new file mode 100644
index 00000000..0678fb8a
--- /dev/null
+++ b/tools/xtb/xtb_molecular_optimization.xml
@@ -0,0 +1,59 @@
+
+ Semiempirical quantum mechanical molecular optimization method
+
+ macros.xml
+
+
+
+ xtb
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ https://doi.org/10.1002/wcms.1493
+
+