diff --git a/data/data_GDB9.xyz b/data/soap_atomic_charges/data_GDB9.xyz
similarity index 100%
rename from data/data_GDB9.xyz
rename to data/soap_atomic_charges/data_GDB9.xyz
diff --git a/data/data_GDB9.xyz.idx b/data/soap_atomic_charges/data_GDB9.xyz.idx
similarity index 100%
rename from data/data_GDB9.xyz.idx
rename to data/soap_atomic_charges/data_GDB9.xyz.idx
diff --git a/soap_atomic_charges.ipynb b/soap_atomic_charges.ipynb
index 5aa34bfd5d139324fec7964d3a3ff0c2c551efb5..1493b163d41d615e0f2ed31468c2ab25b22c8c70 100644
--- a/soap_atomic_charges.ipynb
+++ b/soap_atomic_charges.ipynb
@@ -59,8 +59,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:16.215410Z",
-     "start_time": "2019-09-25T22:52:15.532494Z"
+     "end_time": "2020-02-01T15:49:29.464476Z",
+     "start_time": "2020-02-01T15:49:28.481566Z"
     }
    },
    "outputs": [],
@@ -91,13 +91,13 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:17.442834Z",
-     "start_time": "2019-09-25T22:52:16.218767Z"
+     "end_time": "2020-02-01T15:49:58.099289Z",
+     "start_time": "2020-02-01T15:49:56.742502Z"
     }
    },
    "outputs": [],
    "source": [
-    "atAll = read('data/data_GDB9.xyz', index=':')"
+    "atAll = read('data/soap_atomic_charges/data_GDB9.xyz', index=':')"
    ]
   },
   {
@@ -105,8 +105,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:17.583558Z",
-     "start_time": "2019-09-25T22:52:17.467167Z"
+     "end_time": "2020-02-01T15:50:04.703867Z",
+     "start_time": "2020-02-01T15:50:04.602132Z"
     },
     "scrolled": true
    },
@@ -121,8 +121,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:17.626957Z",
-     "start_time": "2019-09-25T22:52:17.593262Z"
+     "end_time": "2020-02-01T15:50:06.958485Z",
+     "start_time": "2020-02-01T15:50:06.933688Z"
     }
    },
    "outputs": [],
@@ -136,8 +136,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:17.673933Z",
-     "start_time": "2019-09-25T22:52:17.636574Z"
+     "end_time": "2020-02-01T15:50:07.123666Z",
+     "start_time": "2020-02-01T15:50:07.111981Z"
     }
    },
    "outputs": [],
@@ -151,8 +151,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:17.678354Z",
-     "start_time": "2019-09-25T22:52:17.653481Z"
+     "end_time": "2020-02-01T15:50:07.276677Z",
+     "start_time": "2020-02-01T15:50:07.265897Z"
     }
    },
    "outputs": [],
@@ -194,8 +194,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:17.733101Z",
-     "start_time": "2019-09-25T22:52:17.691383Z"
+     "end_time": "2020-02-01T15:50:08.096445Z",
+     "start_time": "2020-02-01T15:50:08.064080Z"
     }
    },
    "outputs": [],
@@ -227,8 +227,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:17.765740Z",
-     "start_time": "2019-09-25T22:52:17.757070Z"
+     "end_time": "2020-02-01T15:50:08.560673Z",
+     "start_time": "2020-02-01T15:50:08.536423Z"
     }
    },
    "outputs": [],
@@ -241,8 +241,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:24.778430Z",
-     "start_time": "2019-09-25T22:52:17.773856Z"
+     "end_time": "2020-02-01T15:50:13.228921Z",
+     "start_time": "2020-02-01T15:50:08.817713Z"
     }
    },
    "outputs": [],
@@ -279,8 +279,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:24.852936Z",
-     "start_time": "2019-09-25T22:52:24.786811Z"
+     "end_time": "2020-02-01T15:50:13.256132Z",
+     "start_time": "2020-02-01T15:50:13.232299Z"
     }
    },
    "outputs": [],
@@ -293,8 +293,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:24.886653Z",
-     "start_time": "2019-09-25T22:52:24.870386Z"
+     "end_time": "2020-02-01T15:50:13.322094Z",
+     "start_time": "2020-02-01T15:50:13.275104Z"
     }
    },
    "outputs": [],
@@ -307,8 +307,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:24.930887Z",
-     "start_time": "2019-09-25T22:52:24.912868Z"
+     "end_time": "2020-02-01T15:50:13.362758Z",
+     "start_time": "2020-02-01T15:50:13.336871Z"
     }
    },
    "outputs": [],
@@ -328,8 +328,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:25.021311Z",
-     "start_time": "2019-09-25T22:52:24.939171Z"
+     "end_time": "2020-02-01T15:50:13.446397Z",
+     "start_time": "2020-02-01T15:50:13.367733Z"
     }
    },
    "outputs": [],
@@ -354,8 +354,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:25.211566Z",
-     "start_time": "2019-09-25T22:52:25.028588Z"
+     "end_time": "2020-02-01T15:50:13.499351Z",
+     "start_time": "2020-02-01T15:50:13.452904Z"
     }
    },
    "outputs": [],
@@ -371,8 +371,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:25.835847Z",
-     "start_time": "2019-09-25T22:52:25.220101Z"
+     "end_time": "2020-02-01T15:50:13.887560Z",
+     "start_time": "2020-02-01T15:50:13.504720Z"
     }
    },
    "outputs": [],
@@ -405,8 +405,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:26.152153Z",
-     "start_time": "2019-09-25T22:52:25.839195Z"
+     "end_time": "2020-02-01T15:50:14.319355Z",
+     "start_time": "2020-02-01T15:50:13.931768Z"
     }
    },
    "outputs": [],
@@ -424,8 +424,8 @@
    "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2019-09-25T22:52:26.456613Z",
-     "start_time": "2019-09-25T22:52:26.154917Z"
+     "end_time": "2020-02-01T15:50:14.644356Z",
+     "start_time": "2020-02-01T15:50:14.322871Z"
     }
    },
    "outputs": [],